Mercurial > repos > bgruening > ctb_rdkit_descriptors

comparison test-data/mol.pdb @ 8:a1c53f0533b0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:43 +0000
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7:cf725c82c865 8:a1c53f0533b0
1 COMPND CNCC(O)CCCc1ccccc1
2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
3 HETATM 1 C UNL 1 9.206 6.617 23.375 1.00 0.00 C
4 HETATM 2 N UNL 1 9.288 5.239 22.843 1.00 0.00 N1+
5 HETATM 3 C UNL 1 9.901 4.245 23.787 1.00 0.00 C
6 HETATM 4 C UNL 1 9.552 2.837 23.275 1.00 0.00 C
7 HETATM 5 O UNL 1 10.280 2.666 22.057 1.00 0.00 O
8 HETATM 6 C UNL 1 9.877 1.780 24.331 1.00 0.00 C
9 HETATM 7 C UNL 1 9.398 0.387 23.922 1.00 0.00 C
10 HETATM 8 C UNL 1 10.424 -0.687 24.293 1.00 0.00 C
11 HETATM 9 C UNL 1 11.616 -0.605 23.380 1.00 0.00 C
12 HETATM 10 C UNL 1 11.773 -1.516 22.327 1.00 0.00 C
13 HETATM 11 C UNL 1 12.918 -1.487 21.533 1.00 0.00 C
14 HETATM 12 C UNL 1 13.916 -0.552 21.786 1.00 0.00 C
15 HETATM 13 C UNL 1 13.767 0.367 22.824 1.00 0.00 C
16 HETATM 14 C UNL 1 12.623 0.342 23.620 1.00 0.00 C
17 HETATM 15 H UNL 1 8.759 7.256 22.643 1.00 0.00 H
18 HETATM 16 H UNL 1 10.189 6.970 23.605 1.00 0.00 H
19 HETATM 17 H UNL 1 8.609 6.620 24.264 1.00 0.00 H
20 HETATM 18 H UNL 1 9.849 5.259 21.991 1.00 0.00 H
21 HETATM 19 H UNL 1 8.329 4.932 22.679 1.00 0.00 H
22 HETATM 20 H UNL 1 9.504 4.384 24.771 1.00 0.00 H
23 HETATM 21 H UNL 1 10.962 4.375 23.832 1.00 0.00 H
24 HETATM 22 H UNL 1 8.505 2.722 23.087 1.00 0.00 H
25 HETATM 23 H UNL 1 11.228 2.771 22.229 1.00 0.00 H
26 HETATM 24 H UNL 1 9.401 2.052 25.249 1.00 0.00 H
27 HETATM 25 H UNL 1 10.941 1.741 24.440 1.00 0.00 H
28 HETATM 26 H UNL 1 9.242 0.370 22.864 1.00 0.00 H
29 HETATM 27 H UNL 1 8.487 0.178 24.443 1.00 0.00 H
30 HETATM 28 H UNL 1 9.974 -1.653 24.199 1.00 0.00 H
31 HETATM 29 H UNL 1 10.746 -0.530 25.301 1.00 0.00 H
32 HETATM 30 H UNL 1 11.037 -2.214 22.138 1.00 0.00 H
33 HETATM 31 H UNL 1 13.025 -2.159 20.758 1.00 0.00 H
34 HETATM 32 H UNL 1 14.769 -0.538 21.204 1.00 0.00 H
35 HETATM 33 H UNL 1 14.504 1.066 23.003 1.00 0.00 H
36 HETATM 34 H UNL 1 12.517 1.022 24.389 1.00 0.00 H
37 CONECT 1 2 15 16 17
38 CONECT 2 1 3 18 19
39 CONECT 3 2 4 20 21
40 CONECT 4 3 5 6 22
41 CONECT 5 4 23
42 CONECT 6 4 7 24 25
43 CONECT 7 6 8 26 27
44 CONECT 8 7 9 28 29
45 CONECT 9 8 10 10 14
46 CONECT 10 9 9 11 30
47 CONECT 11 10 12 12 31
48 CONECT 12 11 11 13 32
49 CONECT 13 12 14 14 33
50 CONECT 14 9 13 13 34
51 CONECT 15 1
52 CONECT 16 1
53 CONECT 17 1
54 CONECT 18 2
55 CONECT 19 2
56 CONECT 20 3
57 CONECT 21 3
58 CONECT 22 4
59 CONECT 23 5
60 CONECT 24 6
61 CONECT 25 6
62 CONECT 26 7
63 CONECT 27 7
64 CONECT 28 8
65 CONECT 29 8
66 CONECT 30 10
67 CONECT 31 11
68 CONECT 32 12
69 CONECT 33 13
70 CONECT 34 14
71 MASTER 0 0 0 0 0 0 0 0 34 0 34 0
72 END