Mercurial > repos > bgruening > ctb_im_constrained_conf_gen

comparison test-data/pyrimethamine.mol @ 0:9c5121dd2fd4 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:31 -0400
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comparison
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-1:000000000000 0:9c5121dd2fd4
1 1-pyrimethamine
2 Cerius2 12180216023D 1 1.00000
3 Structure written by MMmdl.
4 30 31 0 0 0 0 0 0 0 0999 V2000
5 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0
6 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0
7 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0
8 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0
9 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0
10 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0
11 0.8362 0.9302 0.0951 C 0 0 0 0 0 0
12 1.6327 1.0444 1.2466 C 0 0 0 0 0 0
13 2.8536 1.7244 1.2069 C 0 0 0 0 0 0
14 3.2885 2.2979 0.0146 C 0 0 0 0 0 0
15 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0
16 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0
17 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0
18 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0
19 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0
20 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0
21 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0
22 1.3065 0.6014 2.1872 H 0 0 0 0 0 0
23 3.4548 1.8000 2.1100 H 0 0 0 0 0 0
24 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0
25 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0
26 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0
27 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0
28 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0
29 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0
30 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0
31 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0
32 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0
33 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0
34 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0
35 1 2 2 0 0 0
36 1 6 1 0 0 0
37 2 3 1 0 0 0
38 2 13 1 0 0 0
39 3 4 2 0 0 0
40 4 5 1 0 0 0
41 4 17 1 0 0 0
42 5 6 2 0 0 0
43 5 7 1 0 0 0
44 6 14 1 0 0 0
45 7 8 2 0 0 0
46 7 12 1 0 0 0
47 8 9 1 0 0 0
48 8 18 1 0 0 0
49 9 10 2 0 0 0
50 9 19 1 0 0 0
51 10 11 1 0 0 0
52 10 15 1 0 0 0
53 11 12 2 0 0 0
54 11 20 1 0 0 0
55 12 21 1 0 0 0
56 13 22 1 0 0 0
57 13 23 1 0 0 0
58 14 24 1 0 0 0
59 14 25 1 0 0 0
60 16 17 1 0 0 0
61 16 26 1 0 0 0
62 16 27 1 0 0 0
63 16 28 1 0 0 0
64 17 29 1 0 0 0
65 17 30 1 0 0 0
66 M END