/data/set2/dhfr00027.sdf

2-11c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.1499    0.9949   -1.9209 N   0  0  0  0  0  0
   -4.7606    0.1613   -1.0803 C   0  0  0  0  0  0
   -4.3085   -0.1452    0.1353 N   0  0  0  0  0  0
   -3.1546    0.4347    0.5470 C   0  0  0  0  0  0
   -2.4352    1.3176   -0.2599 C   0  0  0  0  0  0
   -2.9938    1.5505   -1.5174 C   0  0  0  0  0  0
   -1.1826    1.9535    0.1771 C   0  0  0  0  0  0
    0.0479    1.2799    0.0578 C   0  0  0  0  0  0
    1.2675    1.8625    0.4741 C   0  0  0  0  0  0
    1.2312    3.1596    1.0193 C   0  0  0  0  0  0
    0.0046    3.8329    1.1348 C   0  0  0  0  0  0
   -1.1873    3.2397    0.7199 C   0  0  0  0  0  0
   -5.9234   -0.4158   -1.4862 N   0  0  0  0  0  0
   -2.4265    2.4336   -2.4188 N   0  0  0  0  0  0
    2.5953    4.0561    1.5994 Cl  0  0  0  0  0  0
   -3.6005   -0.8299    2.7302 C   0  0  0  0  0  0
   -2.6658    0.0770    1.9374 C   0  0  0  0  0  0
    2.4694    1.1066    0.3197 N   0  0  0  0  0  0
    2.6198   -0.1807   -0.1651 C   0  0  0  0  0  0
    3.9690   -0.4446   -0.1158 C   0  0  0  0  0  0
    4.6102    0.6527    0.3850 N   0  0  0  0  0  0
    3.7018    1.5803    0.6460 N   0  0  0  0  0  0
    4.6460   -1.6680   -0.5163 C   0  0  0  0  0  0
    3.9449   -2.7820   -1.0022 C   0  0  0  0  0  0
    4.6239   -3.9453   -1.3799 C   0  0  0  0  0  0
    6.0112   -4.0105   -1.2777 C   0  0  0  0  0  0
    6.7220   -2.9142   -0.7971 C   0  0  0  0  0  0
    6.0440   -1.7515   -0.4190 C   0  0  0  0  0  0
    0.0196    0.2829   -0.3773 H   0  0  0  0  0  0
   -0.0338    4.8374    1.5544 H   0  0  0  0  0  0
   -2.1195    3.7939    0.8233 H   0  0  0  0  0  0
   -6.4055   -1.0524   -0.8694 H   0  0  0  0  0  0
   -6.2922   -0.2089   -2.4023 H   0  0  0  0  0  0
   -1.4157    2.5083   -2.4563 H   0  0  0  0  0  0
   -2.9054    2.5228   -3.3090 H   0  0  0  0  0  0
   -3.1783   -1.0326    3.7197 H   0  0  0  0  0  0
   -3.7473   -1.7902    2.2245 H   0  0  0  0  0  0
   -4.5814   -0.3637    2.8713 H   0  0  0  0  0  0
   -2.5221    0.9992    2.5125 H   0  0  0  0  0  0
   -1.6949   -0.4248    1.8507 H   0  0  0  0  0  0
    1.7862   -0.7810   -0.4899 H   0  0  0  0  0  0
    2.8608   -2.7702   -1.0964 H   0  0  0  0  0  0
    4.0655   -4.8018   -1.7547 H   0  0  0  0  0  0
    6.5382   -4.9161   -1.5727 H   0  0  0  0  0  0
    7.8064   -2.9611   -0.7152 H   0  0  0  0  0  0
    6.6255   -0.9088   -0.0467 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 29  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 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END
>  <Name>
2-11c
>  <Family>
A
>  <PC_uM>
3.530000
>  <TG_uM>
0.370000
>  <RL_uM>
0.150000
>  <set>
0
$$$$