Mercurial > repos > bgruening > autodock_vina_prepare_box

comparison test-data/NUDT5A-x0114_2.mol @ 0:761762031eee draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
author bgruening
date Wed, 17 Apr 2019 09:11:01 -0400
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-1:000000000000 0:761762031eee
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2 RDKit 3D
3
4 14 15 0 0 0 0 0 0 0 0999 V2000
5 -29.7210 5.1080 -63.9440 N 0 0 0 0 0 0 0 0 0 0 0 0
6 -32.1200 1.4200 -65.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
7 -32.3550 4.2720 -63.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
8 -32.1450 2.9190 -65.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
9 -33.5610 3.5680 -65.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -33.4090 4.6780 -64.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -31.5300 3.2840 -64.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
12 -30.0640 3.7560 -64.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -28.4710 5.7300 -64.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -28.1090 7.0310 -63.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -26.7490 7.3080 -64.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
16 -26.1180 6.3750 -64.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
17 -29.2560 2.9400 -64.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
18 -27.0620 4.9230 -64.8090 S 0 0 0 0 0 0 0 0 0 0 0 0
19 1 8 1 0
20 1 9 1 0
21 3 6 1 0
22 3 7 1 0
23 4 2 1 1
24 4 5 1 0
25 4 7 1 0
26 5 6 1 0
27 7 8 1 6
28 8 13 2 0
29 9 10 2 0
30 9 14 1 0
31 10 11 1 0
32 11 12 2 0
33 12 14 1 0
34 M END