Mercurial > repos > bgruening > autodock_vina

comparison test-data/NuBBE_1_obabel_3D.mol2 @ 1:d9ee79230d31 draft

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planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
author bgruening
date Fri, 03 Jun 2016 16:49:02 -0400
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0:8bc060fcf41a 1:d9ee79230d31
1 @<TRIPOS>MOLECULE
2 NuBBE_1
3 21 21 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
8 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449
9 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396
10 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570
11 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113
12 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480
13 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731
14 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437
15 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285
16 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308
17 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850
18 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796
19 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440
20 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440
21 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627
22 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026
23 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590
24 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033
25 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583
26 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033
27 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158
28 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441
29 @<TRIPOS>BOND
30 1 1 2 2
31 2 2 3 1
32 3 3 4 1
33 4 4 5 1
34 5 5 6 2
35 6 6 7 1
36 7 6 8 1
37 8 8 9 1
38 9 9 10 1
39 10 10 11 2
40 11 11 12 1
41 12 11 13 1
42 13 2 14 1
43 14 14 15 ar
44 15 15 16 ar
45 16 16 17 1
46 17 16 18 ar
47 18 18 19 1
48 19 18 20 ar
49 20 20 21 ar
50 21 14 21 ar