Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison test-data/ob_convert_on_CID2244.pdb @ 0:0eabdfaef1d1 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:40:31 -0400
parents
children bf4e668b6690
comparison
equal deleted inserted replaced
-1:000000000000 0:0eabdfaef1d1
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