/data/set2/dhfr00020.sdf

http://github.com/rajarshi/cdkr · Unknown · 121 lines · 121 code · 0 blank · 0 comment · 0 complexity · 0cf3d646a057cd1865cd8da1f51b1338 MD5 · raw file 

    

  1. 1-382035
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
    3. 

  3.  Structure written by MMmdl.
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  38.    -1.6025    0.4719    2.7443 H   0  0  0  0  0  0
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  39.    -3.1014    0.3569    3.5731 H   0  0  0  0  0  0
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  40.    -3.4250   -1.4744   -4.0862 H   0  0  0  0  0  0
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  41.    -4.8196   -0.9805   -3.1125 H   0  0  0  0  0  0
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  43.    -1.9431   -1.3397   -2.1274 H   0  0  0  0  0  0
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  45.     1.8597   -1.7388   -1.8541 H   0  0  0  0  0  0
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  46.     3.5736   -1.3314   -1.6398 H   0  0  0  0  0  0
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  47.     2.4877   -0.1580   -2.3731 H   0  0  0  0  0  0
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  48.     1.9867   -2.2289    0.7421 H   0  0  0  0  0  0
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  49.     2.1205   -0.8297    1.8085 H   0  0  0  0  0  0
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  50.     3.9148   -3.6289    0.6667 H   0  0  0  0  0  0
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  51.     6.3339   -3.9871    1.0072 H   0  0  0  0  0  0
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  52.     7.8077   -2.0851    1.6164 H   0  0  0  0  0  0
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  53.     6.8496    0.1894    1.8877 H   0  0  0  0  0  0
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  54.     4.4277    0.5671    1.5487 H   0  0  0  0  0  0
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  55.   1  2  2  0  0  0
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  56.   1  6  1  0  0  0
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  76.  13 32  1  0  0  0
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  80.  15 16  1  0  0  0
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  100.  23 24  1  0  0  0
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  101.  23 48  1  0  0  0
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  104.  25 50  1  0  0  0
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  105.  26 27  2  0  0  0
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  106.  26 28  1  0  0  0
    107. 

  107. M  CHG  2  26   1  28  -1
    108. 

  108. M  END
    109. 

  109. >  <Name>
    110. 

  110. 1-382035
    111. 

  111. >  <Family>
    112. 

  112. A
    113. 

  113. >  <PC_uM>
    114. 

  114. 1.600000
    115. 

  115. >  <TG_uM>
    116. 

  116. 0.091000
    117. 

  117. >  <RL_uM>
    118. 

  118. 0.003200
    119. 

  119. >  <set>
    120. 

  120. 1
    121. 

  121. $$$$
    122.