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comparison test-data/JZ4.mol2 @ 0:6c6cecf51bd0 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 08:07:39 -0400
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comparison
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-1:000000000000 0:6c6cecf51bd0
1 @<TRIPOS>MOLECULE
2 /data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
3 22 22 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
8 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650
9 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613
10 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583
11 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199
12 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200
13 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551
14 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060
15 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245
16 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518
17 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065
18 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230
19 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230
20 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230
21 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618
22 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619
23 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654
24 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621
25 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314
26 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314
27 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266
28 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266
29 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921
30 @<TRIPOS>BOND
31 1 4 3 ar
32 2 4 5 ar
33 3 3 2 ar
34 4 10 5 1
35 5 5 7 ar
36 6 2 6 ar
37 7 7 6 ar
38 8 7 8 1
39 9 8 9 1
40 10 9 1 1
41 11 1 11 1
42 12 1 12 1
43 13 1 13 1
44 14 2 14 1
45 15 3 15 1
46 16 4 16 1
47 17 6 17 1
48 18 8 18 1
49 19 8 19 1
50 20 9 20 1
51 21 9 21 1
52 22 10 22 1