Mercurial > repos > bgruening > autodock_vina_prepare_box
view test-data/NUDT5A-x0114_2.mol2 @ 5:668c60aa4799 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 26e9f1627e91a4be6bdc7e71cd44f1ea1701ee6f"
| author | bgruening |
|---|---|
| date | Thu, 22 Jul 2021 14:04:57 +0000 |
| parents | 908880455b2d |
| children |
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@<TRIPOS>MOLECULE ***** 14 15 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 N -29.7210 5.1080 -63.9440 N.am 1 UNL1 -0.1674 2 C -32.1200 1.4200 -65.7380 C.3 1 UNL1 0.0031 3 O -32.3550 4.2720 -63.4470 O.3 1 UNL1 -0.3470 4 C -32.1450 2.9190 -65.4240 C.3 1 UNL1 0.0388 5 C -33.5610 3.5680 -65.3800 C.3 1 UNL1 0.0350 6 C -33.4090 4.6780 -64.3250 C.3 1 UNL1 0.1428 7 C -31.5300 3.2840 -64.0390 C.3 1 UNL1 0.1928 8 C -30.0640 3.7560 -64.2700 C.2 1 UNL1 0.2733 9 C -28.4710 5.7300 -64.0910 C.ar 1 UNL1 0.1429 10 C -28.1090 7.0310 -63.7420 C.ar 1 UNL1 0.1474 11 N -26.7490 7.3080 -64.0480 N.ar 1 UNL1 -0.1374 12 N -26.1180 6.3750 -64.5730 N.ar 1 UNL1 -0.1080 13 O -29.2560 2.9400 -64.7040 O.2 1 UNL1 -0.2703 14 S -27.0620 4.9230 -64.8090 S.2 1 UNL1 0.0542 @<TRIPOS>BOND 1 1 8 am 2 1 9 1 3 3 6 1 4 3 7 1 5 4 2 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 8 1 10 8 13 2 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar