view test-data/cluster5.sdf @ 2:58d18838e244 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6f1ee2812cca091561a2b2e464498dae2f913b8d"
author bgruening
date Thu, 19 Mar 2020 07:25:25 -0400
parents f80cfac80c53
children
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     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   23.0110   10.6350   19.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2670   11.1650   19.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2960   11.1360   20.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9890   12.0920   21.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7420   11.5350   21.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6410   11.4290   20.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6000   11.4040   19.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7300   10.8900   20.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6290    9.6500   21.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6700    9.1850   21.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8180    9.9600   22.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9260   11.1970   21.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8800   11.6630   20.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3760   12.3720   23.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0930   12.1770   24.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4610   13.1780   23.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8850   12.9460   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7100   14.2290   25.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3830   13.8570   26.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8240    9.5080   22.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  1  1  0
  6  5  1  0
  7  3  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13  8  1  0
 13 12  2  0
  5 14  1  1
 15 14  1  0
 16 14  2  0
 17 15  1  0
 18 17  1  0
 19 18  1  0
 20 11  1  0
M  END
$$$$