Mercurial > repos > bgruening > autodock_vina_prepare_box
diff test-data/NUDT5A-x0114_2.sdf @ 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.sdf Fri Oct 18 04:57:34 2019 -0400 @@ -0,0 +1,35 @@ + + OpenBabel10171911383D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + -29.7210 5.1080 -63.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -32.1200 1.4200 -65.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -32.3550 4.2720 -63.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 + -32.1450 2.9190 -65.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 + -33.5610 3.5680 -65.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -33.4090 4.6780 -64.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -31.5300 3.2840 -64.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 + -30.0640 3.7560 -64.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -28.4710 5.7300 -64.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -28.1090 7.0310 -63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -26.7490 7.3080 -64.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + -26.1180 6.3750 -64.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -29.2560 2.9400 -64.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 + -27.0620 4.9230 -64.8090 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 13 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 +M END +$$$$