/data/set2/dhfr00036.sdf

3-8
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.0765    0.1894    0.7507 N   0  0  0  0  0  0
   -3.1774   -1.0994    0.4291 C   0  0  0  0  0  0
   -2.1740   -1.8358   -0.0470 N   0  0  0  0  0  0
   -0.9726   -1.2330   -0.2210 C   0  0  0  0  0  0
   -0.7619    0.1115    0.0882 C   0  0  0  0  0  0
   -1.8777    0.7785    0.5952 C   0  0  0  0  0  0
    0.5345    0.7781   -0.1056 C   0  0  0  0  0  0
    1.5021    0.7798    0.9100 C   0  0  0  0  0  0
    2.7304    1.4218    0.6963 C   0  0  0  0  0  0
    3.0301    2.0603   -0.5054 C   0  0  0  0  0  0
    2.0670    2.0606   -1.5155 C   0  0  0  0  0  0
    0.8323    1.4283   -1.3163 C   0  0  0  0  0  0
   -4.3834   -1.7062    0.5946 N   0  0  0  0  0  0
   -1.8467    2.1262    0.9060 N   0  0  0  0  0  0
    4.5410    2.8338   -0.8225 Cl  0  0  0  0  0  0
   -0.2335   -3.5330   -1.0743 C   0  0  0  0  0  0
    0.1500   -2.0878   -0.7766 C   0  0  0  0  0  0
    3.6950    1.4011    1.7685 N   0  3  0  0  0  0
    3.8667    2.4514    2.4122 O   0  0  0  0  0  0
    4.2739    0.3241    1.9978 O   0  5  0  0  0  0
    1.3016    0.2879    1.8605 H   0  0  0  0  0  0
    2.2640    2.5488   -2.4680 H   0  0  0  0  0  0
    0.0980    1.4466   -2.1221 H   0  0  0  0  0  0
   -4.4873   -2.6814    0.3569 H   0  0  0  0  0  0
   -5.1652   -1.1775    0.9515 H   0  0  0  0  0  0
   -0.9946    2.5204    1.2893 H   0  0  0  0  0  0
   -2.7100    2.5123    1.2745 H   0  0  0  0  0  0
    0.6299   -4.0772   -1.4705 H   0  0  0  0  0  0
   -1.0357   -3.5866   -1.8181 H   0  0  0  0  0  0
   -0.5708   -4.0495   -0.1694 H   0  0  0  0  0  0
    0.9768   -2.0965   -0.0567 H   0  0  0  0  0  0
    0.5133   -1.6341   -1.7061 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 21  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 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  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
M  CHG  2  18   1  20  -1
M  END
>  <Name>
3-8
>  <Family>
A
>  <PC_uM>
0.850000
>  <TG_uM>
0.013000
>  <RL_uM>
0.015000
>  <set>
0
$$$$