Mercurial > repos > bgruening > autodock_vina_prepare_box
comparison 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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| 2:73c2c9774c2d | 3:908880455b2d |
|---|---|
| 1 @<TRIPOS>MOLECULE | |
| 2 ***** | |
| 3 14 15 0 0 0 | |
| 4 SMALL | |
| 5 GASTEIGER | |
| 6 | |
| 7 @<TRIPOS>ATOM | |
| 8 1 N -29.7210 5.1080 -63.9440 N.am 1 UNL1 -0.1674 | |
| 9 2 C -32.1200 1.4200 -65.7380 C.3 1 UNL1 0.0031 | |
| 10 3 O -32.3550 4.2720 -63.4470 O.3 1 UNL1 -0.3470 | |
| 11 4 C -32.1450 2.9190 -65.4240 C.3 1 UNL1 0.0388 | |
| 12 5 C -33.5610 3.5680 -65.3800 C.3 1 UNL1 0.0350 | |
| 13 6 C -33.4090 4.6780 -64.3250 C.3 1 UNL1 0.1428 | |
| 14 7 C -31.5300 3.2840 -64.0390 C.3 1 UNL1 0.1928 | |
| 15 8 C -30.0640 3.7560 -64.2700 C.2 1 UNL1 0.2733 | |
| 16 9 C -28.4710 5.7300 -64.0910 C.ar 1 UNL1 0.1429 | |
| 17 10 C -28.1090 7.0310 -63.7420 C.ar 1 UNL1 0.1474 | |
| 18 11 N -26.7490 7.3080 -64.0480 N.ar 1 UNL1 -0.1374 | |
| 19 12 N -26.1180 6.3750 -64.5730 N.ar 1 UNL1 -0.1080 | |
| 20 13 O -29.2560 2.9400 -64.7040 O.2 1 UNL1 -0.2703 | |
| 21 14 S -27.0620 4.9230 -64.8090 S.2 1 UNL1 0.0542 | |
| 22 @<TRIPOS>BOND | |
| 23 1 1 8 am | |
| 24 2 1 9 1 | |
| 25 3 3 6 1 | |
| 26 4 3 7 1 | |
| 27 5 4 2 1 | |
| 28 6 4 5 1 | |
| 29 7 4 7 1 | |
| 30 8 5 6 1 | |
| 31 9 7 8 1 | |
| 32 10 8 13 2 | |
| 33 11 9 10 ar | |
| 34 12 9 14 ar | |
| 35 13 10 11 ar | |
| 36 14 11 12 ar | |
| 37 15 12 14 ar |