view test-data/cluster1.sdf @ 4:791c86130585 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit c35334ca80c87a5078da1a6df85b34e23b80d837"
author bgruening
date Wed, 15 Apr 2020 09:26:30 -0400
parents f80cfac80c53
children
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     RDKit          3D

 16 18  0  0  0  0  0  0  0  0999 V2000
   19.9510   12.4320   19.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0820   11.0800   19.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2110   12.9210   21.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4730   10.2080   20.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6070   12.0470   22.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7310   10.6920   21.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8690   12.5020   23.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1210    9.8120   22.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2630   11.6100   24.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3860   10.2600   24.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5170   12.0970   25.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7700    9.2670   25.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6720   13.9160   27.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3000   12.6550   27.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7880   13.5100   26.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8880   11.5200   27.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  4  2  0
  6  5  1  0
  7  5  1  0
  8  6  1  0
  9  7  2  0
 10  8  2  0
 10  9  1  0
 11  9  1  0
 12 10  1  0
 14 13  1  0
 15 13  1  0
 15 11  1  0
 16 11  1  0
 16 14  1  0
M  END
$$$$

     RDKit          3D

 15 16  0  0  0  0  0  0  0  0999 V2000
   18.6370   11.5460   19.0470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3410   11.4910   20.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1300   12.5410   21.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1120   10.3920   20.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7080   12.5060   22.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6710   10.3800   22.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4820   11.4070   23.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4530    9.4460   22.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7320    9.9040   23.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1510   11.1000   24.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5310    9.1910   24.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170   11.9110   25.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4620   11.2450   26.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0350   11.5770   27.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9480   12.9640   28.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  2  1  0
  5  3  1  0
  6  4  2  0
  7  6  1  0
  7  5  2  0
  8  6  1  0
  9  8  2  0
 10  9  1  0
 10  7  1  0
 11  9  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
M  END
$$$$