https://github.com/galaxyproject/galaxy
Tip revision: 0108d6529358e0e3d8a1d6e94c0eb7b5f362db78 authored by John Davis on 22 February 2024, 00:03:00 UTC
Create version 23.2.1
Create version 23.2.1
Tip revision: 0108d65
drugbank_drugs.mol2
@<TRIPOS>MOLECULE
Goserelin
91 96 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 12.8548 -2.6382 0.0000 O.2 4 UNK4 -0.2730
2 O 13.9726 -2.5226 0.0000 O.2 4 UNK4 -0.2699
3 O 10.1766 -3.9327 0.0000 O.2 4 UNK4 -0.2715
4 O 11.2019 -0.7961 0.0000 O.3 4 UNK4 -0.3562
5 O 8.7800 -1.3064 0.0000 O.2 4 UNK4 -0.2714
6 O 16.8589 -3.2421 0.0000 O.2 4 UNK4 -0.2457
7 O 10.3562 1.2163 0.0000 O.2 4 UNK4 -0.2715
8 O 3.2702 4.8341 0.0000 O.2 1 UNK1 -0.2715
9 O 2.3500 8.2734 0.0000 O.2 1 UNK1 -0.2733
10 O 3.8213 4.2201 0.0000 O.2 2 HIS2 -0.2715
11 O 5.2178 1.5938 0.0000 O.2 3 TRP3 -0.2715
12 O 7.8960 2.8883 0.0000 O.2 4 UNK4 -0.2714
13 O 7.1271 0.5358 0.0000 O.3 4 UNK4 -0.2179
14 O 12.4834 3.1249 0.0000 O.3 4 UNK4 -0.2866
15 N 13.1495 -4.0364 0.0000 N.am 4 UNK4 -0.2715
16 N 11.2402 -2.9784 0.0000 N.am 4 UNK4 -0.1964
17 N 15.2089 -3.2393 0.0000 N.am 4 UNK4 -0.0850
18 N 10.1383 -1.7503 0.0000 N.am 4 UNK4 -0.1963
19 N 15.6226 -2.5255 0.0000 N.am 4 UNK4 -0.0678
20 N 12.3806 -6.3890 0.0000 N.pl3 4 UNK4 -0.0865
21 N 9.2926 0.2619 0.0000 N.am 4 UNK4 -0.1937
22 N 3.1485 7.0391 0.0000 N.am 1 UNK1 -0.1978
23 N 4.3338 5.7884 0.0000 N.am 2 HIS2 -0.1959
24 N 16.8613 -1.8132 0.0000 N.am 4 UNK4 -0.0665
25 N 8.1907 1.4900 0.0000 N.am 4 UNK4 -0.1959
26 N 5.1795 3.7761 0.0000 N.am 3 TRP3 -0.1960
27 N 6.2814 2.5480 0.0000 N.am 4 UNK4 -0.1936
28 N 11.3170 -7.3433 0.0000 N.pl3 4 UNK4 0.1354
29 N 12.6753 -7.7873 0.0000 N.pl3 4 UNK4 0.1354
30 NE1 3.8596 0.7098 0.0000 N.ar 3 TRP3 -0.2442
31 ND1 6.7335 6.3823 0.0000 N.ar 2 HIS2 -0.2267
32 NE2 5.9507 7.4636 0.0000 N.ar 2 HIS2 -0.2212
33 C 13.9701 -3.9516 0.0000 C.3 4 UNK4 0.1552
34 C 14.3043 -4.7058 0.0000 C.3 4 UNK4 0.0311
35 C 13.6903 -5.2569 0.0000 C.3 4 UNK4 0.0237
36 C 12.9766 -4.8431 0.0000 C.3 4 UNK4 0.0939
37 C 12.5984 -3.4224 0.0000 C.2 4 UNK4 0.2458
38 C 11.7912 -3.5925 0.0000 C.3 4 UNK4 0.1714
39 C 14.3838 -3.2378 0.0000 C.2 4 UNK4 0.2788
40 C 11.5349 -4.3767 0.0000 C.3 4 UNK4 0.0347
41 C 12.0859 -4.9907 0.0000 C.3 4 UNK4 0.0492
42 C 9.8819 -2.5345 0.0000 C.3 4 UNK4 0.1728
43 C 10.4330 -3.1486 0.0000 C.2 4 UNK4 0.2616
44 C 9.0747 -2.7046 0.0000 C.3 4 UNK4 0.0311
45 C 8.8184 -3.4889 0.0000 C.3 4 UNK4 0.0022
46 C 11.8295 -5.7750 0.0000 C.3 4 UNK4 0.2205
47 C 8.0112 -3.6590 0.0000 C.3 4 UNK4 0.0001
48 C 9.3694 -4.1029 0.0000 C.3 4 UNK4 0.0001
49 C 9.5873 -1.1363 0.0000 C.2 4 UNK4 0.2642
50 C 9.8436 -0.3521 0.0000 C.3 4 UNK4 0.2021
51 C 10.6509 -0.1820 0.0000 C.3 4 UNK4 0.1729
52 C 16.4476 -2.5269 0.0000 C.2 4 UNK4 0.3786
53 C 2.9756 6.2324 0.0000 C.3 1 UNK1 0.1732
54 C 12.0091 -0.6259 0.0000 C.3 4 UNK4 0.0931
55 C 8.9979 1.6602 0.0000 C.3 4 UNK4 0.1771
56 C 9.5489 1.0461 0.0000 C.2 4 UNK4 0.2620
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
64 C 3.5266 5.6183 0.0000 C.2 1 UNK1 0.2616
65 C 2.4348 7.4528 0.0000 C.2 1 UNK1 0.2418
66 CB 5.6921 5.3445 0.0000 C.3 2 HIS2 0.0785
67 C 6.8324 1.9340 0.0000 C.3 4 UNK4 0.2055
68 C 4.6285 4.3902 0.0000 C.2 2 HIS2 0.2620
69 C 12.1793 -1.4332 0.0000 C.3 4 UNK4 0.0296
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
73 C 5.4742 2.3779 0.0000 C.2 3 TRP3 0.2620
74 C 7.6397 2.1041 0.0000 C.2 4 UNK4 0.2643
75 C 10.0615 2.6145 0.0000 C.ar 4 UNK4 -0.0198
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
82 C 10.3178 3.3987 0.0000 C.ar 4 UNK4 -0.0009
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
1 1 37 2
2 2 39 2
3 3 43 2
4 4 51 1
5 4 54 1
6 5 49 2
7 6 52 2
8 7 56 2
9 8 64 2
10 9 65 2
11 10 68 2
12 11 73 2
13 12 74 2
14 13 80 1
15 14 91 1
16 15 33 1
17 15 36 1
18 15 37 am
19 38 16 1
20 16 43 am
21 17 19 1
22 17 39 am
23 42 18 1
24 18 49 am
25 19 52 am
26 20 46 1
27 20 57 2
28 50 21 1
29 21 56 am
30 22 53 1
31 22 65 am
32 59 23 1
33 23 64 am
34 24 52 am
35 55 25 1
36 25 74 am
37 60 26 1
38 26 68 am
39 67 27 1
40 27 73 am
41 28 57 1
42 29 57 1
43 30 78 ar
44 30 79 ar
45 31 77 ar
46 31 90 ar
47 32 85 ar
48 32 90 ar
49 33 34 1
50 33 39 1
51 34 35 1
52 35 36 1
53 37 38 1
54 38 40 1
55 40 41 1
56 41 46 1
57 42 43 1
58 42 44 1
59 44 45 1
60 45 47 1
61 45 48 1
62 49 50 1
63 50 51 1
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65 53 64 1
66 54 69 1
67 54 70 1
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72 59 66 1
73 59 68 1
74 60 63 1
75 60 73 1
76 61 65 1
77 62 75 1
78 63 72 1
79 66 77 1
80 67 74 1
81 67 80 1
82 72 76 ar
83 72 78 ar
84 75 82 ar
85 75 83 ar
86 76 79 ar
87 76 81 ar
88 77 85 ar
89 79 84 ar
90 81 86 ar
91 82 88 ar
92 83 89 ar
93 84 87 ar
94 86 87 ar
95 88 91 ar
96 89 91 ar
@<TRIPOS>MOLECULE
Desmopressin
74 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0000 -7.8646 0.0000 N.am 1 LIG1 -0.0862
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
9 O 5.6625 -7.8646 0.0000 O.2 1 LIG1 -0.2715
10 O 0.6741 -6.6512 0.0000 O.2 1 LIG1 -0.2697
11 O 2.8313 -8.7184 0.0000 O.2 1 LIG1 -0.2715
12 C 3.5503 -6.6512 0.0000 C.3 1 LIG1 0.0348
13 C 2.8313 -6.2467 0.0000 C.3 1 LIG1 0.0492
14 C 2.8313 -5.4378 0.0000 C.3 1 LIG1 0.2205
15 N 2.1122 -5.0333 0.0000 N.pl3 1 LIG1 -0.0865
16 C 4.9435 -6.6512 0.0000 C.3 1 LIG1 0.1536
17 C 4.3143 -6.1568 0.0000 C.3 1 LIG1 0.0310
18 N 5.6176 -6.1568 0.0000 N.am 1 LIG1 -0.2715
19 C 4.5390 -5.3929 0.0000 C.3 1 LIG1 0.0237
20 C 5.3479 -5.3929 0.0000 C.3 1 LIG1 0.0939
21 C 6.3366 -6.5613 0.0000 C.2 1 LIG1 0.2467
22 C 7.0557 -6.1568 0.0000 C.3 1 LIG1 0.1828
23 N 7.7747 -6.5613 0.0000 N.am 1 LIG1 -0.1954
24 C 8.4488 -6.1568 0.0000 C.2 1 LIG1 0.2621
25 C 9.1678 -6.5613 0.0000 C.3 1 LIG1 0.1819
26 N 9.8869 -6.1568 0.0000 N.am 1 LIG1 -0.1958
27 O 6.3366 -7.4152 0.0000 O.2 1 LIG1 -0.2730
28 C 7.0557 -5.3479 0.0000 C.3 1 LIG1 0.0996
29 S 6.3366 -4.9435 0.0000 S.3 1 LIG1 -0.0798
30 S 6.3366 -4.1345 0.0000 S.3 1 LIG1 -0.0816
31 O 8.4488 -5.3479 0.0000 O.2 1 LIG1 -0.2715
32 C 9.1678 -7.4152 0.0000 C.3 1 LIG1 0.1195
33 C 9.8869 -7.8197 0.0000 C.2 1 LIG1 0.2630
34 O 9.8869 -8.6286 0.0000 O.2 1 LIG1 -0.2716
35 N 10.6060 -7.4152 0.0000 N.am 1 LIG1 -0.0877
36 C 9.8869 -5.3479 0.0000 C.2 1 LIG1 0.2616
37 C 10.6060 -4.9435 0.0000 C.3 1 LIG1 0.1733
38 O 9.1678 -4.9435 0.0000 O.2 1 LIG1 -0.2715
39 C 11.3250 -5.3479 0.0000 C.3 1 LIG1 0.0408
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
1 1 2 am
2 2 3 1
3 2 10 2
4 3 4 1
5 4 5 am
6 5 6 1
7 5 11 2
8 6 7 1
9 6 12 1
10 7 8 am
11 8 9 2
12 16 8 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 72 1
17 16 17 1
18 16 18 1
19 17 19 1
20 18 20 1
21 18 21 am
22 19 20 1
23 22 21 1
24 21 27 2
25 22 23 1
26 22 28 1
27 23 24 am
28 24 25 1
29 24 31 2
30 25 26 1
31 25 32 1
32 26 36 am
33 28 29 1
34 29 30 1
35 30 57 1
36 32 33 1
37 33 34 2
38 33 35 am
39 36 37 1
40 36 38 2
41 37 39 1
42 37 44 1
43 39 40 1
44 40 41 1
45 41 42 am
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
