Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison test-data/ob_prepare_ligands1.pdbqt @ 8:adc3b24c083f 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 08:19:15 -0400
parents
children bf4e668b6690
comparison
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7:00263ca6ffb8 8:adc3b24c083f
1 REMARK Name =
2 REMARK 2 active torsions:
3 REMARK status: ('A' for Active; 'I' for Inactive)
4 REMARK 1 A between atoms: O_1 and C_2
5 REMARK 2 A between atoms: C_6 and C_8
6 REMARK x y z vdW Elec q Type
7 REMARK _______ _______ _______ _____ _____ ______ ____
8 ROOT
9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A
10 ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA
11 ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A
12 ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A
13 ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA
14 ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A
15 ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA
16 ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A
17 ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A
18 ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A
19 ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A
20 ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N
21 ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C
22 ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C
23 ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA
24 ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C
25 ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C
26 ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A
27 ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA
28 ENDROOT
29 BRANCH 1 22
30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A
31 ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A
32 ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A
33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A
34 ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A
35 ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A
36 BRANCH 20 26
37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA
38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD
39 ENDBRANCH 20 26
40 ENDBRANCH 1 22
41 TORSDOF 2