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/data/set2/dhfr00034.sdf

http://github.com/rajarshi/cdkr
Unknown | 115 lines | 115 code | 0 blank | 0 comment | 0 complexity | 0f43d82a3ffd2d37f13a92a52a714e41 MD5 | raw file
  13-5-benzoprim
  2  Cerius2 12180216023D 1   1.00000                          
  3 Structure written by MMmdl.
  4 47 49  0  0  0  0  0  0  0  0999 V2000
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101M  CHG  2  25   1  27  -1
102M  END
103>  <Name>
1043-5-benzoprim
105>  <Family>
106A
107>  <PC_uM>
1081.030000
109>  <TG_uM>
1100.019000
111>  <RL_uM>
1120.025000
113>  <set>
1140
115$$$$