Mercurial > repos > bgruening > openbabel_remove_protonation_state
view test-data/ob_convert_on_CID2244.pdb @ 2:45cab3c4bfc4 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 20:04:45 -0400 |
| parents | 0eabdfaef1d1 |
| children | bf4e668b6690 |
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COMPND 2244 AUTHOR GENERATED BY OPEN BABEL 2.3.90 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O HETATM 4 O UNL 1 2.866 -1.560 0.000 1.00 0.00 O HETATM 5 C UNL 1 4.598 -0.560 0.000 1.00 0.00 C HETATM 6 C UNL 1 5.464 -0.060 0.000 1.00 0.00 C HETATM 7 C UNL 1 4.598 -1.560 0.000 1.00 0.00 C HETATM 8 C UNL 1 6.330 -0.560 0.000 1.00 0.00 C HETATM 9 C UNL 1 5.464 -2.060 0.000 1.00 0.00 C HETATM 10 C UNL 1 6.330 -1.560 0.000 1.00 0.00 C HETATM 11 C UNL 1 5.464 0.940 0.000 1.00 0.00 C HETATM 12 C UNL 1 2.866 -0.560 0.000 1.00 0.00 C HETATM 13 C UNL 1 2.000 -0.060 0.000 1.00 0.00 C HETATM 14 H UNL 1 4.061 -1.870 0.000 1.00 0.00 H HETATM 15 H UNL 1 6.867 -0.250 0.000 1.00 0.00 H HETATM 16 H UNL 1 5.464 -2.680 0.000 1.00 0.00 H HETATM 17 H UNL 1 6.867 -1.870 0.000 1.00 0.00 H HETATM 18 H UNL 1 2.310 0.477 0.000 1.00 0.00 H HETATM 19 H UNL 1 1.463 0.250 0.000 1.00 0.00 H HETATM 20 H UNL 1 1.690 -0.597 0.000 1.00 0.00 H HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H CONECT 1 5 12 CONECT 2 11 21 CONECT 3 11 CONECT 4 12 CONECT 5 1 6 7 CONECT 6 5 8 11 CONECT 7 5 9 14 CONECT 8 6 10 15 CONECT 9 7 10 16 CONECT 10 8 9 17 CONECT 11 2 3 6 CONECT 12 1 4 13 CONECT 13 12 18 19 20 CONECT 14 7 CONECT 15 8 CONECT 16 9 CONECT 17 10 CONECT 18 13 CONECT 19 13 CONECT 20 13 CONECT 21 2 MASTER 0 0 0 0 0 0 0 0 21 0 21 0 END