Mercurial > repos > bgruening > autodock_vina_prepare_box

view test-data/NUDT5A-x0114_2.mol @ 4:ad35eaa204ea draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:16:17 -0400
parents 761762031eee
children
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     RDKit          3D

 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
  1  9  1  0
  3  6  1  0
  3  7  1  0
  4  2  1  1
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  6
  8 13  2  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 14  1  0
M  END