Mercurial > repos > bgruening > sucos_max_score

view test-data/cluster6.sdf @ 3:cb3a498925be draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929"
author bgruening
date Mon, 06 Apr 2020 13:07:33 +0000
parents b44d22769ef4
children
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     RDKit          3D

  8  8  0  0  0  0  0  0  0  0999 V2000
   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.2120    2.6840   21.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4260    2.9540   20.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6930    2.1910   23.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2130    1.9390   23.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4930    1.6950   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  6
  4  3  2  0
  5  2  1  0
  6  5  1  0
  7  1  1  0
  7  6  1  0
  8  3  1  0
M  END
$$$$