Mercurial > repos > bgruening > openbabel_change_title
comparison test-data/split2.pdbqt @ 13:3ecaa9634126 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:39:22 -0400 |
parents | f924a1728291 |
children |
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12:5b66a1684f18 | 13:3ecaa9634126 |
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5 REMARK 2 A between atoms: O_4 and C_5 | 5 REMARK 2 A between atoms: O_4 and C_5 |
6 REMARK 3 A between atoms: C_10 and C_11 | 6 REMARK 3 A between atoms: C_10 and C_11 |
7 REMARK x y z vdW Elec q Type | 7 REMARK x y z vdW Elec q Type |
8 REMARK _______ _______ _______ _____ _____ ______ ____ | 8 REMARK _______ _______ _______ _____ _____ ______ ____ |
9 ROOT | 9 ROOT |
10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A | 10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A | 11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A | 12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A | 13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A | 14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A | 15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
16 ENDROOT | 16 ENDROOT |
17 BRANCH 6 7 | 17 BRANCH 6 7 |
18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C | 18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C |
19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA | 19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA |
20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA | 20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA |
21 ENDBRANCH 6 7 | 21 ENDBRANCH 6 7 |
22 BRANCH 1 10 | 22 BRANCH 1 10 |
23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA | 23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA |
24 BRANCH 10 12 | 24 BRANCH 10 12 |
25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C | 25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C |
26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C | 26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C |
27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA | 27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA |
28 ENDBRANCH 10 12 | 28 ENDBRANCH 10 12 |
29 ENDBRANCH 1 10 | 29 ENDBRANCH 1 10 |
30 TORSDOF 3 | 30 TORSDOF 3 |