PageRenderTime 41ms CodeModel.GetById 32ms RepoModel.GetById 1ms app.codeStats 0ms

/data/set2/dhfr00036.sdf

http://github.com/rajarshi/cdkr
Unknown | 84 lines | 84 code | 0 blank | 0 comment | 0 complexity | f88cad759b774970f0429113f1b690dd MD5 | raw file
  1. 3-8
  2. Cerius2 12180216023D 1 1.00000
  3. Structure written by MMmdl.
  4. 32 33 0 0 0 0 0 0 0 0999 V2000
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  16. 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0
  17. -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0
  18. -1.8467 2.1262 0.9060 N 0 0 0 0 0 0
  19. 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0
  20. -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0
  21. 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0
  22. 3.6950 1.4011 1.7685 N 0 3 0 0 0 0
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  24. 4.2739 0.3241 1.9978 O 0 5 0 0 0 0
  25. 1.3016 0.2879 1.8605 H 0 0 0 0 0 0
  26. 2.2640 2.5488 -2.4680 H 0 0 0 0 0 0
  27. 0.0980 1.4466 -2.1221 H 0 0 0 0 0 0
  28. -4.4873 -2.6814 0.3569 H 0 0 0 0 0 0
  29. -5.1652 -1.1775 0.9515 H 0 0 0 0 0 0
  30. -0.9946 2.5204 1.2893 H 0 0 0 0 0 0
  31. -2.7100 2.5123 1.2745 H 0 0 0 0 0 0
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  70. M CHG 2 18 1 20 -1
  71. M END
  72. > <Name>
  73. 3-8
  74. > <Family>
  75. A
  76. > <PC_uM>
  77. 0.850000
  78. > <TG_uM>
  79. 0.013000
  80. > <RL_uM>
  81. 0.015000
  82. > <set>
  83. 0
  84. $$$$