Mercurial > repos > bgruening > prepare_ligands_for_docking
view test-data/ob_prepare_ligands1.mol2 @ 3:015ccbd1ad68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
| author | bgruening |
|---|---|
| date | Thu, 09 Apr 2020 10:10:31 -0400 |
| parents | 06340f46ecb8 |
| children |
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@<TRIPOS>MOLECULE ***** 42 46 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 O -8.6396 0.9568 0.0000 O.3 1 UNL1 -0.5067 2 C -7.6023 1.5602 0.0000 C.ar 1 UNL1 0.1175 3 C -7.6071 3.0602 0.0000 C.ar 1 UNL1 -0.0201 4 C -6.3104 3.8143 0.0000 C.ar 1 UNL1 -0.0576 5 C -5.0090 3.0685 0.0000 C.ar 1 UNL1 -0.0508 6 C -5.0040 1.5682 0.0000 C.ar 1 UNL1 0.0226 7 C -6.3008 0.8143 0.0000 C.ar 1 UNL1 -0.0095 8 C -3.7006 0.8244 0.0000 C.ar 1 UNL1 0.1627 9 N -3.7006 -0.6045 0.0000 N.ar 1 UNL1 -0.2088 10 C -2.4915 -1.3190 0.0000 C.ar 1 UNL1 0.1687 11 N -2.5059 -2.8197 0.0000 N.pl3 1 UNL1 -0.3078 12 C -1.2156 -3.5847 0.0000 C.3 1 UNL1 0.0371 13 C -1.2329 -5.0846 0.0000 C.3 1 UNL1 0.0634 14 O -2.5404 -5.8196 0.0000 O.3 1 UNL1 -0.3767 15 C -3.8308 -5.0547 0.0000 C.3 1 UNL1 0.0634 16 C -3.8135 -3.5548 0.0000 C.3 1 UNL1 0.0371 17 C -1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.1961 18 O 0.0000 -1.3190 0.0000 O.2 1 UNL1 -0.4317 19 C 1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.2301 20 N 2.4732 -1.3190 0.0000 N.ar 1 UNL1 -0.2204 21 C 3.7372 -0.6045 0.0000 C.ar 1 UNL1 0.0314 22 C 3.7372 0.8244 0.0000 C.ar 1 UNL1 -0.0427 23 C 2.4732 1.5389 0.0000 C.ar 1 UNL1 -0.0459 24 C 1.2274 0.8244 0.0000 C.ar 1 UNL1 0.0660 25 C -1.2274 0.8244 0.0000 C.ar 1 UNL1 0.1241 26 N -2.4915 1.5389 0.0000 N.ar 1 UNL1 -0.2233 27 H -9.4526 1.4227 0.0000 H 1 UNL1 0.2921 28 H -8.5025 3.5734 0.0000 H 1 UNL1 0.0654 29 H -6.3137 4.8463 0.0000 H 1 UNL1 0.0619 30 H -4.1170 3.5874 0.0000 H 1 UNL1 0.0625 31 H -6.2976 -0.2177 0.0000 H 1 UNL1 0.0661 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487 33 H -0.2952 -4.1304 0.0000 H 1 UNL1 0.0487 34 H -0.3125 -5.6302 0.0000 H 1 UNL1 0.0575 35 H -1.2452 -6.1545 0.0000 H 1 UNL1 0.0575 36 H -4.7635 -5.5790 0.0000 H 1 UNL1 0.0575 37 H -4.7512 -4.5091 0.0000 H 1 UNL1 0.0575 38 H -4.7339 -3.0092 0.0000 H 1 UNL1 0.0487 39 H -3.8012 -2.4849 0.0000 H 1 UNL1 0.0487 40 H 4.6286 -1.1246 0.0000 H 1 UNL1 0.0831 41 H 4.6286 1.3445 0.0000 H 1 UNL1 0.0633 42 H 2.4700 2.5709 0.0000 H 1 UNL1 0.0626 @<TRIPOS>BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 8 9 ar 10 9 10 ar 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 11 16 1 18 10 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 24 25 ar 28 17 25 ar 29 25 26 ar 30 8 26 ar 31 1 27 1 32 3 28 1 33 4 29 1 34 5 30 1 35 7 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 15 36 1 41 15 37 1 42 16 38 1 43 16 39 1 44 21 40 1 45 22 41 1 46 23 42 1