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drugbank_drugs.mol2
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@<TRIPOS>MOLECULE
Goserelin
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57 C 12.1242 -7.1732 0.0000 C.cat 4 UNK4 0.5346
58 C 2.1549 6.1475 0.0000 C.3 1 UNK1 0.0407
59 CA 4.8848 5.1744 0.0000 C.3 2 HIS2 0.1787
60 CA 4.9232 2.9920 0.0000 C.3 3 TRP3 0.1771
61 C 1.8207 6.9019 0.0000 C.3 1 UNK1 0.0891
62 C 9.2542 2.4444 0.0000 C.3 4 UNK4 0.0574
63 CB 4.1159 2.8219 0.0000 C.3 3 TRP3 0.0590
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70 C 12.8164 -0.4557 0.0000 C.3 4 UNK4 0.0296
71 C 11.8389 0.1814 0.0000 C.3 4 UNK4 0.0296
72 CG 3.8596 2.0376 0.0000 C.ar 3 TRP3 0.0006
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76 CD2 3.0790 1.7862 0.0000 C.ar 3 TRP3 0.0152
77 CG 5.9484 6.1287 0.0000 C.ar 2 HIS2 0.0821
78 CD1 4.3411 1.3737 0.0000 C.ar 3 TRP3 0.0946
79 CE2 3.0790 0.9612 0.0000 C.ar 3 TRP3 0.0810
80 C 6.5761 1.1498 0.0000 C.3 4 UNK4 0.2130
81 CE3 2.3645 2.1987 0.0000 C.ar 3 TRP3 0.0012
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83 C 10.6125 2.0005 0.0000 C.ar 4 UNK4 -0.0009
84 CZ2 2.3645 0.5487 0.0000 C.ar 3 TRP3 0.0191
85 CD2 5.4646 6.7970 0.0000 C.ar 2 HIS2 0.1154
86 CZ3 1.6500 1.7862 0.0000 C.ar 3 TRP3 0.0001
87 CH2 1.6500 0.9612 0.0000 C.ar 3 TRP3 0.0015
88 C 11.1251 3.5688 0.0000 C.ar 4 UNK4 0.0417
89 C 11.4198 2.1706 0.0000 C.ar 4 UNK4 0.0417
90 CE1 6.7349 7.2073 0.0000 C.ar 2 HIS2 0.1986
91 C 11.6761 2.9548 0.0000 C.ar 4 UNK4 0.1957
@<TRIPOS>BOND
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33 23 64 am
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36 25 74 am
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38 26 68 am
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40 27 73 am
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42 29 57 1
43 30 78 ar
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48 32 90 ar
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@<TRIPOS>MOLECULE
Desmopressin
74 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
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2 C 0.6741 -7.4601 0.0000 C.2 1 LIG1 0.2828
3 C 1.3932 -7.8646 0.0000 C.3 1 LIG1 0.2031
4 N 2.1122 -7.4601 0.0000 N.am 1 LIG1 -0.1939
5 C 2.8313 -7.8646 0.0000 C.2 1 LIG1 0.2617
6 C 3.5503 -7.4601 0.0000 C.3 1 LIG1 0.1729
7 N 4.2693 -7.8646 0.0000 N.am 1 LIG1 -0.1964
8 C 4.9435 -7.4601 0.0000 C.2 1 LIG1 0.2598
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14 C 2.8313 -5.4378 0.0000 C.3 1 LIG1 0.2205
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40 C 12.0441 -4.9435 0.0000 C.3 1 LIG1 0.0908
41 C 12.7631 -5.3479 0.0000 C.2 1 LIG1 0.2608
42 N 13.4822 -4.9435 0.0000 N.am 1 LIG1 -0.0878
43 O 12.7631 -6.2018 0.0000 O.2 1 LIG1 -0.2717
44 N 10.6060 -4.1345 0.0000 N.am 1 LIG1 -0.1963
45 C 11.3250 -2.8762 0.0000 C.ar 1 LIG1 -0.0200
46 C 11.3250 -3.7300 0.0000 C.ar 1 LIG1 -0.0042
47 C 10.6060 -2.4717 0.0000 C.3 1 LIG1 0.0574
48 C 9.8869 -2.8762 0.0000 C.3 1 LIG1 0.1771
49 C 9.8869 -3.7300 0.0000 C.2 1 LIG1 0.2619
50 C 12.7631 -2.8762 0.0000 C.ar 1 LIG1 -0.0003
51 C 12.7631 -3.7300 0.0000 C.ar 1 LIG1 -0.0000
52 C 12.0441 -2.4717 0.0000 C.ar 1 LIG1 -0.0042
53 C 12.0441 -4.1345 0.0000 C.ar 1 LIG1 -0.0003
54 N 7.0557 -2.8762 0.0000 N.am 1 LIG1 -0.1974
55 C 6.3366 -2.4717 0.0000 C.2 1 LIG1 0.2427
56 C 5.6176 -2.8762 0.0000 C.3 1 LIG1 0.0993
57 C 5.6176 -3.7300 0.0000 C.3 1 LIG1 0.0783
58 C 8.4488 -2.8762 0.0000 C.2 1 LIG1 0.2620
59 O 8.4488 -3.7300 0.0000 O.2 1 LIG1 -0.2715
60 C 7.7747 -2.4717 0.0000 C.3 1 LIG1 0.1770
61 N 9.1678 -2.4717 0.0000 N.am 1 LIG1 -0.1960
62 O 9.1678 -4.1345 0.0000 O.2 1 LIG1 -0.2715
63 C 7.7747 -1.6628 0.0000 C.3 1 LIG1 0.0574
64 C 9.1678 -1.6628 0.0000 C.ar 1 LIG1 -0.0009
65 C 8.4488 -1.2583 0.0000 C.ar 1 LIG1 -0.0198
66 C 9.8869 -1.2583 0.0000 C.ar 1 LIG1 0.0417
67 C 9.8869 -0.4045 0.0000 C.ar 1 LIG1 0.1957
68 C 8.4488 -0.4045 0.0000 C.ar 1 LIG1 -0.0009
69 C 9.1678 0.0000 0.0000 C.ar 1 LIG1 0.0417
70 O 6.3366 -1.6628 0.0000 O.2 1 LIG1 -0.2733
71 O 10.6060 0.0000 0.0000 O.3 1 LIG1 -0.2866
72 C 1.3932 -5.4378 0.0000 C.cat 1 LIG1 0.5346
73 N 1.3932 -6.2467 0.0000 N.pl3 1 LIG1 0.1354
74 N 0.6741 -5.0333 0.0000 N.pl3 1 LIG1 0.1354
@<TRIPOS>BOND
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17 16 17 1
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20 18 20 1
21 18 21 am
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23 22 21 1
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26 22 28 1
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29 24 31 2
30 25 26 1
31 25 32 1
32 26 36 am
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34 29 30 1
35 30 57 1
36 32 33 1
37 33 34 2
38 33 35 am
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40 36 38 2
41 37 39 1
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46 41 43 2
47 44 49 am
48 45 47 1
49 45 52 ar
50 45 46 ar
51 46 53 ar
52 48 47 1
53 48 61 1
54 48 49 1
55 49 62 2
56 50 51 ar
57 50 52 ar
58 51 53 ar
59 54 55 am
60 54 60 1
61 55 56 1
62 55 70 2
63 56 57 1
64 58 59 2
65 58 60 1
66 58 61 am
67 60 63 1
68 63 65 1
69 64 66 ar
70 64 65 ar
71 65 68 ar
72 66 67 ar
73 67 69 ar
74 67 71 1
75 68 69 ar
76 72 73 2
77 72 74 1