view test-data/split_2.sdf @ 1:8eab6d2b7bdf draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
author bgruening
date Fri, 11 Oct 2019 18:25:27 -0400
parents bb5365381c8f
children
line wrap: on
line source


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     RDKit          3D

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     RDKit          3D

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$$$$

     RDKit          3D

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   21.0470   12.4840   25.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6470   11.7740   26.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4310   12.1180   27.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6170   13.1760   26.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0220   13.8920   25.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2380   13.5470   25.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3110    9.9210   20.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0210   11.7480   19.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4670   11.0980   20.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  5  4  2  0
  6  5  1  0
  6  2  1  0
  7  3  1  0
  7  5  1  0
  8  2  2  0
  9  7  1  0
  7 10  1  6
 11  6  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 16  1  1  0
 17 16  2  0
 17 12  1  0
 20 18  1  0
 20  9  1  0
 20 19  1  0
M  END
$$$$