Mercurial > repos > bgruening > openbabel_genprop

comparison test-data/ob_prepare_ligands1.mol2 @ 8:53cf744d1c6f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:23:30 -0400
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7:aafffb37d168 8:53cf744d1c6f
1 @<TRIPOS>MOLECULE
2 *****
3 42 46 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
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11 4 C -6.3104 3.8143 0.0000 C.ar 1 UNL1 -0.0576
12 5 C -5.0090 3.0685 0.0000 C.ar 1 UNL1 -0.0508
13 6 C -5.0040 1.5682 0.0000 C.ar 1 UNL1 0.0226
14 7 C -6.3008 0.8143 0.0000 C.ar 1 UNL1 -0.0095
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20 13 C -1.2329 -5.0846 0.0000 C.3 1 UNL1 0.0634
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23 16 C -3.8135 -3.5548 0.0000 C.3 1 UNL1 0.0371
24 17 C -1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.1961
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26 19 C 1.2274 -0.6045 0.0000 C.ar 1 UNL1 0.2301
27 20 N 2.4732 -1.3190 0.0000 N.ar 1 UNL1 -0.2204
28 21 C 3.7372 -0.6045 0.0000 C.ar 1 UNL1 0.0314
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30 23 C 2.4732 1.5389 0.0000 C.ar 1 UNL1 -0.0459
31 24 C 1.2274 0.8244 0.0000 C.ar 1 UNL1 0.0660
32 25 C -1.2274 0.8244 0.0000 C.ar 1 UNL1 0.1241
33 26 N -2.4915 1.5389 0.0000 N.ar 1 UNL1 -0.2233
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36 29 H -6.3137 4.8463 0.0000 H 1 UNL1 0.0619
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39 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487
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41 34 H -0.3125 -5.6302 0.0000 H 1 UNL1 0.0575
42 35 H -1.2452 -6.1545 0.0000 H 1 UNL1 0.0575
43 36 H -4.7635 -5.5790 0.0000 H 1 UNL1 0.0575
44 37 H -4.7512 -4.5091 0.0000 H 1 UNL1 0.0575
45 38 H -4.7339 -3.0092 0.0000 H 1 UNL1 0.0487
46 39 H -3.8012 -2.4849 0.0000 H 1 UNL1 0.0487
47 40 H 4.6286 -1.1246 0.0000 H 1 UNL1 0.0831
48 41 H 4.6286 1.3445 0.0000 H 1 UNL1 0.0633
49 42 H 2.4700 2.5709 0.0000 H 1 UNL1 0.0626
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96 46 23 42 1