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

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
parents
children
comparison
equal deleted inserted replaced
7:aafffb37d168 8:53cf744d1c6f
1 @<TRIPOS>MOLECULE
2 *****
3 42 46 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
8 1 O -8.6396 0.9568 0.0000 O.3 1 UNL1 -0.5067
9 2 C -7.6023 1.5602 0.0000 C.ar 1 UNL1 0.1175
10 3 C -7.6071 3.0602 0.0000 C.ar 1 UNL1 -0.0201
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
15 8 C -3.7006 0.8244 0.0000 C.ar 1 UNL1 0.1627
16 9 N -3.7006 -0.6045 0.0000 N.ar 1 UNL1 -0.2088
17 10 C -2.4915 -1.3190 0.0000 C.ar 1 UNL1 0.1687
18 11 N -2.5059 -2.8197 0.0000 N.pl3 1 UNL1 -0.3078
19 12 C -1.2156 -3.5847 0.0000 C.3 1 UNL1 0.0371
20 13 C -1.2329 -5.0846 0.0000 C.3 1 UNL1 0.0634
21 14 O -2.5404 -5.8196 0.0000 O.3 1 UNL1 -0.3767
22 15 C -3.8308 -5.0547 0.0000 C.3 1 UNL1 0.0634
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
25 18 O 0.0000 -1.3190 0.0000 O.2 1 UNL1 -0.4317
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
29 22 C 3.7372 0.8244 0.0000 C.ar 1 UNL1 -0.0427
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
34 27 H -9.4526 1.4227 0.0000 H 1 UNL1 0.2921
35 28 H -8.5025 3.5734 0.0000 H 1 UNL1 0.0654
36 29 H -6.3137 4.8463 0.0000 H 1 UNL1 0.0619
37 30 H -4.1170 3.5874 0.0000 H 1 UNL1 0.0625
38 31 H -6.2976 -0.2177 0.0000 H 1 UNL1 0.0661
39 32 H -0.2828 -3.0604 0.0000 H 1 UNL1 0.0487
40 33 H -0.2952 -4.1304 0.0000 H 1 UNL1 0.0487
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
50 @<TRIPOS>BOND
51 1 1 2 1
52 2 2 3 ar
53 3 3 4 ar
54 4 4 5 ar
55 5 5 6 ar
56 6 6 7 ar
57 7 2 7 ar
58 8 6 8 1
59 9 8 9 ar
60 10 9 10 ar
61 11 10 11 1
62 12 11 12 1
63 13 12 13 1
64 14 13 14 1
65 15 14 15 1
66 16 15 16 1
67 17 11 16 1
68 18 10 17 ar
69 19 17 18 ar
70 20 18 19 ar
71 21 19 20 ar
72 22 20 21 ar
73 23 21 22 ar
74 24 22 23 ar
75 25 23 24 ar
76 26 19 24 ar
77 27 24 25 ar
78 28 17 25 ar
79 29 25 26 ar
80 30 8 26 ar
81 31 1 27 1
82 32 3 28 1
83 33 4 29 1
84 34 5 30 1
85 35 7 31 1
86 36 12 32 1
87 37 12 33 1
88 38 13 34 1
89 39 13 35 1
90 40 15 36 1
91 41 15 37 1
92 42 16 38 1
93 43 16 39 1
94 44 21 40 1
95 45 22 41 1
96 46 23 42 1