/data/set2/dhfr00002.sdf

1-3062
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.8168    0.2065    0.4735 N   0  0  0  0  0  0
   -2.8206   -1.1045    0.2371 C   0  0  0  0  0  0
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   -0.5439   -1.1720   -0.0988 C   0  0  0  0  0  0
   -0.4317    0.1989    0.1374 C   0  0  0  0  0  0
   -1.6324    0.8424    0.4390 C   0  0  0  0  0  0
    0.8521    0.9130    0.0752 C   0  0  0  0  0  0
    1.6858    0.9917    1.2029 C   0  0  0  0  0  0
    2.9119    1.6650    1.1430 C   0  0  0  0  0  0
    3.3184    2.2713   -0.0498 C   0  0  0  0  0  0
    2.4965    2.2018   -1.1763 C   0  0  0  0  0  0
    1.2730    1.5284   -1.1135 C   0  0  0  0  0  0
   -4.0128   -1.7579    0.2830 N   0  0  0  0  0  0
   -1.6980    2.2076    0.6534 N   0  0  0  0  0  0
    4.8189    3.1175   -0.1945 Cl  0  0  0  0  0  0
    0.3929   -3.4780   -0.7058 C   0  0  0  0  0  0
    0.6782   -2.0057   -0.4320 C   0  0  0  0  0  0
    3.8777    1.7088    2.5773 Cl  0  0  0  0  0  0
    1.3763    0.5224    2.1357 H   0  0  0  0  0  0
    2.7982    2.6697   -2.1110 H   0  0  0  0  0  0
    0.6467    1.4886   -2.0046 H   0  0  0  0  0  0
   -4.0437   -2.7510    0.1067 H   0  0  0  0  0  0
   -4.8568   -1.2458    0.4914 H   0  0  0  0  0  0
   -0.9218    2.6660    1.1184 H   0  0  0  0  0  0
   -2.6181    2.5747    0.8742 H   0  0  0  0  0  0
    1.3238   -4.0040   -0.9412 H   0  0  0  0  0  0
   -0.2872   -3.5999   -1.5556 H   0  0  0  0  0  0
   -0.0575   -3.9650    0.1657 H   0  0  0  0  0  0
    1.3854   -1.9447    0.4035 H   0  0  0  0  0  0
    1.1636   -1.5839   -1.3199 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <Name>
1-3062
>  <Family>
A
>  <PC_uM>
1.08
>  <TG_uM>
0.094
>  <RL_uM>
0.19
>  <set>
0
$$$$