Mercurial > repos > chemteam > mmpbsa_mmgbsa
comparison test-data/LigA_output.mol2 @ 0:52e64e8cf203 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
| author | chemteam |
|---|---|
| date | Fri, 28 Feb 2020 03:47:30 -0500 |
| parents | |
| children |
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| -1:000000000000 | 0:52e64e8cf203 |
|---|---|
| 1 @<TRIPOS>MOLECULE | |
| 2 MOL | |
| 3 24 24 1 0 0 | |
| 4 SMALL | |
| 5 bcc | |
| 6 | |
| 7 | |
| 8 @<TRIPOS>ATOM | |
| 9 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.311000 | |
| 10 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.109500 | |
| 11 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.109500 | |
| 12 4 C1 49.8460 26.1960 86.4430 ce 1 MOL 0.022900 | |
| 13 5 C2 50.0590 24.7460 86.2630 ce 1 MOL 0.384200 | |
| 14 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.575500 | |
| 15 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.575500 | |
| 16 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.351900 | |
| 17 9 C3 51.7280 27.3660 87.5930 c3 1 MOL 0.157300 | |
| 18 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.051700 | |
| 19 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.174200 | |
| 20 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.141000 | |
| 21 13 C5 52.1840 27.8630 85.1670 ce 1 MOL -0.149200 | |
| 22 14 C6 52.8190 26.5610 85.0450 ce 1 MOL -0.081000 | |
| 23 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.142000 | |
| 24 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.248200 | |
| 25 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.104000 | |
| 26 18 C8 52.7610 26.1980 87.5410 c3 1 MOL 0.131300 | |
| 27 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.151700 | |
| 28 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.611800 | |
| 29 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.374000 | |
| 30 22 C9 51.9410 28.6780 83.9640 ce 1 MOL 0.376200 | |
| 31 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.587000 | |
| 32 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.587000 | |
| 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 2 | |
| 40 7 5 7 1 | |
| 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 2 | |
| 57 24 22 24 1 | |
| 58 @<TRIPOS>SUBSTRUCTURE | |
| 59 1 MOL 1 TEMP 0 **** **** 0 ROOT |