Mercurial > repos > chemteam > ambertools_acpype
comparison test-data/JZ4.mol2 @ 0:2e202f6c3034 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
| author | chemteam |
|---|---|
| date | Thu, 13 Jun 2019 06:16:34 -0400 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:2e202f6c3034 |
|---|---|
| 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 |