Mercurial > repos > chemteam > parmconv
comparison test-data/LigA.mol2 @ 0:1c4b26fe9a88 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
| author | chemteam |
|---|---|
| date | Tue, 07 Apr 2020 11:53:51 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:1c4b26fe9a88 |
|---|---|
| 1 @<TRIPOS>MOLECULE | |
| 2 LigA | |
| 3 24 24 1 0 0 | |
| 4 SMALL | |
| 5 USER_CHARGES | |
| 6 | |
| 7 | |
| 8 @<TRIPOS>ATOM | |
| 9 1 C 49.2110 26.9920 85.5530 C.2 1 <1> -0.3000 | |
| 10 2 H 49.1050 28.0330 85.7020 H 1 <1> 0.1500 | |
| 11 3 H 48.8320 26.6060 84.6410 H 1 <1> 0.1500 | |
| 12 4 C 49.8460 26.1960 86.4430 C.2 1 <1> -0.1733 | |
| 13 5 C 50.0590 24.7460 86.2630 C.2 1 <1> 1.0500 | |
| 14 6 O 50.4810 24.0440 87.2160 O.co2 1 <1> -0.9000 | |
| 15 7 O 49.8330 24.2110 85.1490 O.co2 1 <1> -0.9000 | |
| 16 8 O 50.3730 26.8140 87.5890 O.3 1 <1> -0.3567 | |
| 17 9 C 51.7280 27.3660 87.5930 C.3 1 <1> 0.3382 | |
| 18 10 H 51.8840 27.9250 88.5040 H 1 <1> 0.0800 | |
| 19 11 C 51.8170 28.2920 86.3980 C.2 1 <1> -0.2882 | |
| 20 12 H 51.3990 29.2560 86.5300 H 1 <1> 0.1500 | |
| 21 13 C 52.1840 27.8630 85.1670 C.2 1 <1> -0.2500 | |
| 22 14 C 52.8190 26.5610 85.0450 C.2 1 <1> -0.1500 | |
| 23 15 H 53.0370 26.2220 84.0630 H 1 <1> 0.1500 | |
| 24 16 C 53.1170 25.8090 86.1190 C.2 1 <1> -0.2882 | |
| 25 17 H 53.5700 24.8590 86.0130 H 1 <1> 0.1500 | |
| 26 18 C 52.7610 26.1980 87.5410 C.3 1 <1> 0.3382 | |
| 27 19 H 52.3530 25.3480 88.0710 H 1 <1> 0.0800 | |
| 28 20 O 54.0020 26.6280 88.1730 O.3 1 <1> -0.6800 | |
| 29 21 H 54.4570 27.1880 87.5220 H 1 <1> 0.4000 | |
| 30 22 C 51.9410 28.6780 83.9640 C.2 1 <1> 1.0500 | |
| 31 23 O 51.9100 29.9280 84.0860 O.co2 1 <1> -0.9000 | |
| 32 24 O 51.8570 28.1570 82.8230 O.co2 1 <1> -0.9000 | |
| 33 @<TRIPOS>BOND | |
| 34 1 1 2 1 | |
| 35 2 1 3 1 | |
| 36 3 1 4 2 | |
| 37 4 4 5 1 | |
| 38 5 4 8 1 | |
| 39 6 5 6 ar | |
| 40 7 5 7 ar | |
| 41 8 8 9 1 | |
| 42 9 9 10 1 | |
| 43 10 9 11 1 | |
| 44 11 9 18 1 | |
| 45 12 11 12 1 | |
| 46 13 11 13 2 | |
| 47 14 13 14 1 | |
| 48 15 13 22 1 | |
| 49 16 14 15 1 | |
| 50 17 14 16 2 | |
| 51 18 16 17 1 | |
| 52 19 16 18 1 | |
| 53 20 18 19 1 | |
| 54 21 18 20 1 | |
| 55 22 20 21 1 | |
| 56 23 22 23 ar | |
| 57 24 22 24 ar | |
| 58 @<TRIPOS>SUBSTRUCTURE | |
| 59 1 **** 13 GROUP 4 **** **** 0 | |
| 60 | |
| 61 # MOE 2016.08 (io_trps.svl 2016.04) |