Mercurial > repos > bgruening > _obgrep
comparison test-data/ob_convert_on_CID2244.pdb @ 0:8d51a2cee5c0 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author | bgruening |
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date | Sat, 20 May 2017 08:38:55 -0400 |
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-1:000000000000 | 0:8d51a2cee5c0 |
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1 COMPND 2244 | |
2 AUTHOR GENERATED BY OPEN BABEL 2.3.90 | |
3 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O | |
4 HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O | |
5 HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O | |
6 HETATM 4 O UNL 1 2.866 -1.560 0.000 1.00 0.00 O | |
7 HETATM 5 C UNL 1 4.598 -0.560 0.000 1.00 0.00 C | |
8 HETATM 6 C UNL 1 5.464 -0.060 0.000 1.00 0.00 C | |
9 HETATM 7 C UNL 1 4.598 -1.560 0.000 1.00 0.00 C | |
10 HETATM 8 C UNL 1 6.330 -0.560 0.000 1.00 0.00 C | |
11 HETATM 9 C UNL 1 5.464 -2.060 0.000 1.00 0.00 C | |
12 HETATM 10 C UNL 1 6.330 -1.560 0.000 1.00 0.00 C | |
13 HETATM 11 C UNL 1 5.464 0.940 0.000 1.00 0.00 C | |
14 HETATM 12 C UNL 1 2.866 -0.560 0.000 1.00 0.00 C | |
15 HETATM 13 C UNL 1 2.000 -0.060 0.000 1.00 0.00 C | |
16 HETATM 14 H UNL 1 4.061 -1.870 0.000 1.00 0.00 H | |
17 HETATM 15 H UNL 1 6.867 -0.250 0.000 1.00 0.00 H | |
18 HETATM 16 H UNL 1 5.464 -2.680 0.000 1.00 0.00 H | |
19 HETATM 17 H UNL 1 6.867 -1.870 0.000 1.00 0.00 H | |
20 HETATM 18 H UNL 1 2.310 0.477 0.000 1.00 0.00 H | |
21 HETATM 19 H UNL 1 1.463 0.250 0.000 1.00 0.00 H | |
22 HETATM 20 H UNL 1 1.690 -0.597 0.000 1.00 0.00 H | |
23 HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H | |
24 CONECT 1 5 12 | |
25 CONECT 2 11 21 | |
26 CONECT 3 11 | |
27 CONECT 4 12 | |
28 CONECT 5 1 6 7 | |
29 CONECT 6 5 8 11 | |
30 CONECT 7 5 9 14 | |
31 CONECT 8 6 10 15 | |
32 CONECT 9 7 10 16 | |
33 CONECT 10 8 9 17 | |
34 CONECT 11 2 3 6 | |
35 CONECT 12 1 4 13 | |
36 CONECT 13 12 18 19 20 | |
37 CONECT 14 7 | |
38 CONECT 15 8 | |
39 CONECT 16 9 | |
40 CONECT 17 10 | |
41 CONECT 18 13 | |
42 CONECT 19 13 | |
43 CONECT 20 13 | |
44 CONECT 21 2 | |
45 MASTER 0 0 0 0 0 0 0 0 21 0 21 0 | |
46 END |