Mercurial > repos > bgruening > autodock_vina_prepare_box
diff test-data/NUDT5A-x0114_2.mol2 @ 3:908880455b2d draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit deb7ad38cefd13df312431b1138054a68381efdf"
| author | bgruening |
|---|---|
| date | Fri, 18 Oct 2019 04:57:34 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NUDT5A-x0114_2.mol2 Fri Oct 18 04:57:34 2019 -0400 @@ -0,0 +1,37 @@ +@<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