Mercurial > repos > chemteam > ambertools_parmchk2
view test-data/LigA_output.mol2 @ 0:a1a204464657 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
| author | chemteam |
|---|---|
| date | Thu, 13 Jun 2019 03:52:29 -0400 |
| parents | |
| children |
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@<TRIPOS>MOLECULE MOL 24 24 1 0 0 SMALL bcc @<TRIPOS>ATOM 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.311000 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.109500 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.109500 4 C1 49.8460 26.1960 86.4430 ce 1 MOL 0.022900 5 C2 50.0590 24.7460 86.2630 ce 1 MOL 0.384200 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.575500 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.575500 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.351900 9 C3 51.7280 27.3660 87.5930 c3 1 MOL 0.157300 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.051700 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.174200 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.141000 13 C5 52.1840 27.8630 85.1670 ce 1 MOL -0.149200 14 C6 52.8190 26.5610 85.0450 ce 1 MOL -0.081000 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.142000 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.248200 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.104000 18 C8 52.7610 26.1980 87.5410 c3 1 MOL 0.131300 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.151700 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.611800 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.374000 22 C9 51.9410 28.6780 83.9640 ce 1 MOL 0.376200 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.587000 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.587000 @<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 2 7 5 7 1 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 2 24 22 24 1 @<TRIPOS>SUBSTRUCTURE 1 MOL 1 TEMP 0 **** **** 0 ROOT