view test-data/cluster4.sdf @ 4:a574f6e8b909 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit c35334ca80c87a5078da1a6df85b34e23b80d837"
author bgruening
date Wed, 15 Apr 2020 09:27:14 -0400
parents f8f53668d5a2
children
line wrap: on
line source


     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   21.2480   11.2160   24.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1020   11.0880   25.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1520   11.7400   26.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2750   12.3940   26.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2050   11.6230   28.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1270   12.9990   28.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9520   13.0380   30.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6540   13.4720   29.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7090   11.4410   24.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180   11.5780   22.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3510   10.3050   22.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9200   10.1140   22.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7360    9.9660   23.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5750   10.2440   20.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9890   10.6020   20.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0820    9.9220   20.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3780   10.2710   20.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5780   11.2950   19.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4840   11.9720   18.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1890   11.6250   19.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  3  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  1  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 13  1  1  0
 14 11  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 15  1  0
 20 19  2  0
M  END
$$$$