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/data/set2/dhfr00022.sdf

http://github.com/rajarshi/cdkr
Unknown | 127 lines | 127 code | 0 blank | 0 comment | 0 complexity | f7ce158a09c8c1f7fb91b25d0429d805 MD5 | raw file
    

  1. 1-382042
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
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  113. M  CHG  2  25   1  27  -1
    114. 

  114. M  END
    115. 

  115. >  <Name>
    116. 

  116. 1-382042
    117. 

  117. >  <Family>
    118. 

  118. A
    119. 

  119. >  <PC_uM>
    120. 

  120. 5.700000
    121. 

  121. >  <TG_uM>
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  122. 0.170000
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  123. >  <RL_uM>
    124. 

  124. 0.079000
    125. 

  125. >  <set>
    126. 

  126. 0
    127. 

  127. $$$$
    128. 

  128.