/data/set2/dhfr00013.sdf

1-302325
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.0757    0.2187    0.7563 N   0  0  0  0  0  0
   -3.1890   -1.0708    0.4416 C   0  0  0  0  0  0
   -2.1933   -1.8189   -0.0321 N   0  0  0  0  0  0
   -0.9864   -1.2284   -0.2105 C   0  0  0  0  0  0
   -0.7628    0.1157    0.0913 C   0  0  0  0  0  0
   -1.8716    0.7957    0.5961 C   0  0  0  0  0  0
    0.5396    0.7690   -0.1074 C   0  0  0  0  0  0
    1.5014    0.7823    0.9136 C   0  0  0  0  0  0
    2.7367    1.4081    0.6935 C   0  0  0  0  0  0
    3.0447    2.0298   -0.5148 C   0  0  0  0  0  0
    2.0876    2.0182   -1.5303 C   0  0  0  0  0  0
    0.8491    1.3944   -1.3282 C   0  0  0  0  0  0
   -4.4003   -1.6656    0.6121 N   0  0  0  0  0  0
   -1.8277    2.1449    0.8990 N   0  0  0  0  0  0
    4.5427    2.8338   -0.8171 Cl  0  0  0  0  0  0
    3.6984    1.3936    1.7679 N   0  3  0  0  0  0
    4.6536    0.6022    1.6769 O   0  0  0  0  0  0
    3.4952    2.1556    2.7299 O   0  5  0  0  0  0
   -0.2667   -3.5429   -1.0409 C   0  0  0  0  0  0
    0.1272   -2.0965   -0.7635 C   0  0  0  0  0  0
    1.2929    0.3079    1.8711 H   0  0  0  0  0  0
    2.2900    2.4957   -2.4871 H   0  0  0  0  0  0
    0.1192    1.4040   -2.1381 H   0  0  0  0  0  0
   -4.5135   -2.6410    0.3802 H   0  0  0  0  0  0
   -5.1767   -1.1277    0.9672 H   0  0  0  0  0  0
   -0.9714    2.5334    1.2788 H   0  0  0  0  0  0
   -2.6868    2.5411    1.2666 H   0  0  0  0  0  0
    0.5912   -4.0974   -1.4347 H   0  0  0  0  0  0
   -1.0731   -3.6010   -1.7797 H   0  0  0  0  0  0
   -0.6023   -4.0459   -0.1276 H   0  0  0  0  0  0
    0.9592   -2.1016   -0.0496 H   0  0  0  0  0  0
    0.4865   -1.6560   -1.7009 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 20  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 21  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 19 29  1  0  0  0
 19 30  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
M  CHG  2  16   1  18  -1
M  END
>  <Name>
1-302325
>  <Family>
A
>  <PC_uM>
0.850000
>  <TG_uM>
0.013000
>  <RL_uM>
0.015000
>  <set>
1
$$$$