Mercurial > repos > chemteam > mmpbsa_mmgbsa
view test-data/LigA.mol2 @ 10:608098b3668d draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:16:53 +0000 |
| parents | 52e64e8cf203 |
| children |
line wrap: on
line source
@<TRIPOS>MOLECULE LigA 24 24 1 0 0 SMALL USER_CHARGES @<TRIPOS>ATOM 1 C 49.2110 26.9920 85.5530 C.2 1 <1> -0.3000 2 H 49.1050 28.0330 85.7020 H 1 <1> 0.1500 3 H 48.8320 26.6060 84.6410 H 1 <1> 0.1500 4 C 49.8460 26.1960 86.4430 C.2 1 <1> -0.1733 5 C 50.0590 24.7460 86.2630 C.2 1 <1> 1.0500 6 O 50.4810 24.0440 87.2160 O.co2 1 <1> -0.9000 7 O 49.8330 24.2110 85.1490 O.co2 1 <1> -0.9000 8 O 50.3730 26.8140 87.5890 O.3 1 <1> -0.3567 9 C 51.7280 27.3660 87.5930 C.3 1 <1> 0.3382 10 H 51.8840 27.9250 88.5040 H 1 <1> 0.0800 11 C 51.8170 28.2920 86.3980 C.2 1 <1> -0.2882 12 H 51.3990 29.2560 86.5300 H 1 <1> 0.1500 13 C 52.1840 27.8630 85.1670 C.2 1 <1> -0.2500 14 C 52.8190 26.5610 85.0450 C.2 1 <1> -0.1500 15 H 53.0370 26.2220 84.0630 H 1 <1> 0.1500 16 C 53.1170 25.8090 86.1190 C.2 1 <1> -0.2882 17 H 53.5700 24.8590 86.0130 H 1 <1> 0.1500 18 C 52.7610 26.1980 87.5410 C.3 1 <1> 0.3382 19 H 52.3530 25.3480 88.0710 H 1 <1> 0.0800 20 O 54.0020 26.6280 88.1730 O.3 1 <1> -0.6800 21 H 54.4570 27.1880 87.5220 H 1 <1> 0.4000 22 C 51.9410 28.6780 83.9640 C.2 1 <1> 1.0500 23 O 51.9100 29.9280 84.0860 O.co2 1 <1> -0.9000 24 O 51.8570 28.1570 82.8230 O.co2 1 <1> -0.9000 @<TRIPOS>BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 4 5 1 5 4 8 1 6 5 6 ar 7 5 7 ar 8 8 9 1 9 9 10 1 10 9 11 1 11 9 18 1 12 11 12 1 13 11 13 2 14 13 14 1 15 13 22 1 16 14 15 1 17 14 16 2 18 16 17 1 19 16 18 1 20 18 19 1 21 18 20 1 22 20 21 1 23 22 23 ar 24 22 24 ar @<TRIPOS>SUBSTRUCTURE 1 **** 13 GROUP 4 **** **** 0 # MOE 2016.08 (io_trps.svl 2016.04)