view test-data/split_3.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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M  END
$$$$

     RDKit          3D

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   23.2410   12.5470   18.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2630   11.6640   18.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4610   10.5600   18.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6360   10.3370   20.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0
  4  2  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  6  5  1  0
  7  6  2  0
  8  5  1  0
  4  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14  9  1  0
 14 13  2  0
 15  4  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 20 15  1  0
M  END
$$$$

     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
$$$$