view test-data/split_2.sdf @ 6:4f1896782f7c draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 05dc325ce687441e5d3bdbdedcc0e3529cd5e070"
author bgruening
date Wed, 14 Apr 2021 09:31:11 +0000
parents f8f53668d5a2
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
$$$$