Mercurial > repos > bgruening > autodock_vina_prepare_ligand
diff test-data/NuBBE_1_obabel_3D.mol2 @ 0:965badb456d4 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
| author | bgruening |
|---|---|
| date | Sat, 04 Jun 2016 12:37:34 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D.mol2 Sat Jun 04 12:37:34 2016 -0400 @@ -0,0 +1,50 @@ +@<TRIPOS>MOLECULE +NuBBE_1 + 21 21 0 0 0 +SMALL +GASTEIGER + +@<TRIPOS>ATOM + 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449 + 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396 + 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570 + 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113 + 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480 + 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731 + 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437 + 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285 + 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308 + 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850 + 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796 + 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440 + 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440 + 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627 + 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026 + 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590 + 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033 + 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583 + 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033 + 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158 + 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441 +@<TRIPOS>BOND + 1 1 2 2 + 2 2 3 1 + 3 3 4 1 + 4 4 5 1 + 5 5 6 2 + 6 6 7 1 + 7 6 8 1 + 8 8 9 1 + 9 9 10 1 + 10 10 11 2 + 11 11 12 1 + 12 11 13 1 + 13 2 14 1 + 14 14 15 ar + 15 15 16 ar + 16 16 17 1 + 17 16 18 ar + 18 18 19 1 + 19 18 20 ar + 20 20 21 ar + 21 14 21 ar