Mercurial > repos > bgruening > prepare_ligands_for_docking

comparison test-data/2_mol.sdf @ 7:fac2c28b4c55 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:04:16 +0000
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6:5486f7a2b0cb 7:fac2c28b4c55
1 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1
2 OpenBabel08132415422D
3
4 13 13 0 0 0 0 0 0 0 0999 V2000
5 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18 1 2 1 0 0 0 0
19 2 3 2 0 0 0 0
20 2 4 1 0 0 0 0
21 4 5 1 0 0 0 0
22 5 10 1 0 0 0 0
23 5 6 2 0 0 0 0
24 6 7 1 0 0 0 0
25 7 8 2 0 0 0 0
26 8 9 1 0 0 0 0
27 9 10 2 0 0 0 0
28 10 11 1 0 0 0 0
29 11 12 2 0 0 0 0
30 11 13 1 0 0 0 0
31 M CHG 1 13 -1
32 M END
33 $$$$
34 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1
35 OpenBabel08132415422D
36
37 13 13 0 0 0 0 0 0 0 0999 V2000
38 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
51 1 2 1 0 0 0 0
52 2 3 2 0 0 0 0
53 2 4 1 0 0 0 0
54 4 5 1 0 0 0 0
55 5 10 1 0 0 0 0
56 5 6 2 0 0 0 0
57 6 7 1 0 0 0 0
58 7 8 2 0 0 0 0
59 8 9 1 0 0 0 0
60 9 10 2 0 0 0 0
61 10 11 1 0 0 0 0
62 11 12 2 0 0 0 0
63 11 13 1 0 0 0 0
64 M CHG 1 13 -1
65 M END
66 $$$$