Mercurial > repos > bgruening > autodock_vina

comparison test-data/NuBBE_1_obabel_3D.pdbqt @ 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 REMARK 9 active torsions:
2 REMARK status: ('A' for Active; 'I' for Inactive)
3 REMARK 1 A between atoms: C_2 and O_3
4 REMARK 2 A between atoms: C_2 and C_14
5 REMARK 3 A between atoms: O_3 and C_4
6 REMARK 4 A between atoms: C_4 and C_5
7 REMARK 5 A between atoms: C_6 and C_8
8 REMARK 6 A between atoms: C_8 and C_9
9 REMARK 7 A between atoms: C_9 and C_10
10 REMARK 8 A between atoms: C_16 and O_17
11 REMARK 9 A between atoms: C_19 and O_20
12 ROOT
13 ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA
14 ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C
15 ENDROOT
16 BRANCH 2 3
17 ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA
18 BRANCH 3 4
19 ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C
20 BRANCH 4 5
21 ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C
22 ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C
23 ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C
24 BRANCH 6 8
25 ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C
26 BRANCH 8 9
27 ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C
28 BRANCH 9 10
29 ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C
30 ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C
31 ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C
32 ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C
33 ENDBRANCH 9 10
34 ENDBRANCH 8 9
35 ENDBRANCH 6 8
36 ENDBRANCH 4 5
37 ENDBRANCH 3 4
38 ENDBRANCH 2 3
39 BRANCH 2 14
40 ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A
41 ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A
42 ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A
43 ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A
44 ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A
45 ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A
46 BRANCH 16 20
47 ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA
48 ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD
49 ENDBRANCH 16 20
50 BRANCH 17 22
51 ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA
52 ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD
53 ENDBRANCH 17 22
54 ENDBRANCH 2 14
55 TORSDOF 9