Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison test-data/split2.pdbqt @ 12:afd14e10a318 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 08:35:45 -0400
parents 63a121e6f224
children
comparison
equal deleted inserted replaced
11:d92ada24e4ad 12:afd14e10a318
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