Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison test-data/ob_convert_on_CID2244.pdb @ 12:bf4e668b6690 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:46 -0400
parents 0eabdfaef1d1
children
comparison
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11:5dc2a6cd6da1 12:bf4e668b6690
1 COMPND 2244 1 COMPND 2244
2 AUTHOR GENERATED BY OPEN BABEL 2.3.90 2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
3 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O 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 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 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 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 7 HETATM 5 C UNL 1 4.598 -0.560 0.000 1.00 0.00 C
21 HETATM 19 H UNL 1 1.463 0.250 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 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 23 HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H
24 CONECT 1 5 12 24 CONECT 1 5 12
25 CONECT 2 11 21 25 CONECT 2 11 21
26 CONECT 3 11 26 CONECT 3 11 11
27 CONECT 4 12 27 CONECT 4 12 12
28 CONECT 5 1 6 7 28 CONECT 5 1 6 7 7
29 CONECT 6 5 8 11 29 CONECT 6 5 8 8 11
30 CONECT 7 5 9 14 30 CONECT 7 5 5 9 14
31 CONECT 8 6 10 15 31 CONECT 8 6 6 10 15
32 CONECT 9 7 10 16 32 CONECT 9 7 10 10 16
33 CONECT 10 8 9 17 33 CONECT 10 8 9 9 17
34 CONECT 11 2 3 6 34 CONECT 11 2 3 3 6
35 CONECT 12 1 4 13 35 CONECT 12 1 4 4 13
36 CONECT 13 12 18 19 20 36 CONECT 13 12 18 19 20
37 CONECT 14 7 37 CONECT 14 7
38 CONECT 15 8 38 CONECT 15 8
39 CONECT 16 9 39 CONECT 16 9
40 CONECT 17 10 40 CONECT 17 10