Mercurial > repos > bgruening > sucos_clustering

view test-data/sucos_refmol.mol @ 5:12725d4b90f3 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:48:16 -0400
parents f80cfac80c53
children
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 OpenBabel06051719483D

 18 19  0  0  0  0              2 V2000
   29.0700  -43.2240   73.7660 C   0  0  0  0  0
   36.2650  -44.8070   74.9140 C   0  0  0  0  0
   37.1260  -44.6280   73.8270 C   0  0  0  0  0
   38.5050  -44.6030   73.9960 C   0  0  0  0  0
   39.0530  -44.7650   75.2580 C   0  0  0  0  0
   38.2200  -44.9420   76.3450 C   0  0  0  0  0
   36.8400  -44.9680   76.1790 C   0  0  0  0  0
   30.0630  -44.1750   73.1160 C   0  0  0  0  0
   29.4310  -45.1480   72.1250 C   0  0  0  0  0
   32.0050  -44.9160   74.3360 C   0  0  0  0  0
   32.8370  -45.6680   73.5100 C   0  0  0  0  0
   34.2080  -45.6230   73.7110 C   0  0  0  0  0
   34.7860  -44.8390   74.7200 C   0  0  0  0  0
   33.9230  -44.0930   75.5330 C   0  0  0  0  0
   32.5490  -44.1280   75.3490 C   0  0  0  0  0
   30.2050  -45.7640   71.3670 O   0  0  0  0  0
   28.1910  -45.2760   72.1490 O   0  0  0  0  0
   30.6380  -44.9430   74.1670 O   0  0  0  0  0
  1  8  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 16  2  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
M  CHG  1  17  -1
M  END