Mercurial > repos > bgruening > openbabel_remduplicates

comparison test-data/ob_prepare_ligands1.pdbqt @ 12:50ca8845e7f5 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:38:56 -0400
parents e289f65f6b91
children
comparison
equal deleted inserted replaced
11:854a7a169623 12:50ca8845e7f5
4 REMARK 1 A between atoms: O_1 and C_2 4 REMARK 1 A between atoms: O_1 and C_2
5 REMARK 2 A between atoms: C_6 and C_8 5 REMARK 2 A between atoms: C_6 and C_8
6 REMARK x y z vdW Elec q Type 6 REMARK x y z vdW Elec q Type
7 REMARK _______ _______ _______ _____ _____ ______ ____ 7 REMARK _______ _______ _______ _____ _____ ______ ____
8 ROOT 8 ROOT
9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A 9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A
10 ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA 10 ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA
11 ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A 11 ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A
12 ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A 12 ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N
13 ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA 13 ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C
14 ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A 14 ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C
15 ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA 15 ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA
16 ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A 16 ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C
17 ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A 17 ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C
18 ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A 18 ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A
19 ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A 19 ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA
20 ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N 20 ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A
21 ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C 21 ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA
22 ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C 22 ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A
23 ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA 23 ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A
24 ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C 24 ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A
25 ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C 25 ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A
26 ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A 26 ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A
27 ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA 27 ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA
28 ENDROOT 28 ENDROOT
29 BRANCH 1 22 29 BRANCH 1 24
30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A 30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A
31 ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A 31 ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A
32 ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A 32 ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A
33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A 33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A
34 ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A 34 ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A
35 ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A 35 ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A
36 BRANCH 20 26 36 BRANCH 20 26
37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA 37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA
38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD 38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD
39 ENDBRANCH 20 26 39 ENDBRANCH 20 26
40 ENDBRANCH 1 22 40 ENDBRANCH 1 24
41 TORSDOF 2 41 TORSDOF 2