/data/set2/dhfr00019.sdf

http://github.com/rajarshi/cdkr · Unknown · 110 lines · 110 code · 0 blank · 0 comment · 0 complexity · 9ecd4c8d7926372cfb302b738e0926f3 MD5 · raw file 

    

  1. 1-372955
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
    3. 

  3.  Structure written by MMmdl.
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  36.    -1.7513   -3.6780    2.3501 H   0  0  0  0  0  0
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  37.    -0.6498   -2.3040    2.1875 H   0  0  0  0  0  0
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  38.     0.0893   -3.2071   -0.0700 H   0  0  0  0  0  0
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  45.     6.3783    3.4047    0.4162 H   0  0  0  0  0  0
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  46.     4.1909    4.5647    0.7694 H   0  0  0  0  0  0
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  47.     4.3022    3.0585    1.6809 H   0  0  0  0  0  0
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  48.     2.1156    3.2349    0.6329 H   0  0  0  0  0  0
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  49.     2.8146    3.4821   -0.9646 H   0  0  0  0  0  0
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  50.   1  2  2  0  0  0
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  51.   1  6  1  0  0  0
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  79.  16 32  1  0  0  0
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  80.  16 33  1  0  0  0
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  81.  17 34  1  0  0  0
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  82.  17 35  1  0  0  0
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  85.  18 37  1  0  0  0
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  86.  19 20  1  0  0  0
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  88.  19 39  1  0  0  0
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  89.  20 21  1  0  0  0
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  92.  21 22  1  0  0  0
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  93.  21 42  1  0  0  0
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  94.  21 43  1  0  0  0
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  95.  22 44  1  0  0  0
    96. 

  96.  22 45  1  0  0  0
    97. 

  97. M  END
    98. 

  98. >  <Name>
    99. 

  99. 1-372955
    100. 

  100. >  <Family>
    101. 

  101. A
    102. 

  102. >  <PC_uM>
    103. 

  103. 12.000000
    104. 

  104. >  <TG_uM>
    105. 

  105. 67.600000
    106. 

  106. >  <RL_uM>
    107. 

  107. 0.940000
    108. 

  108. >  <set>
    109. 

  109. 2
    110. 

  110. $$$$
    111.