Mercurial > repos > bgruening > openbabel_compound_convert
diff test-data/ob_convert_on_CID2244.pdb @ 0:edb576416262 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 08:37:48 -0400 |
| parents | |
| children | 1c66bf08f687 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ob_convert_on_CID2244.pdb Sat May 20 08:37:48 2017 -0400 @@ -0,0 +1,46 @@ +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