/data/set2/dhfr00034.sdf

3-5-benzoprim
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.5220   -0.6868   -0.6191 N   0  0  0  0  0  0
   -5.7211   -1.8457    0.0067 C   0  0  0  0  0  0
   -4.7595   -2.5556    0.5952 N   0  0  0  0  0  0
   -3.4959   -2.0617    0.5562 C   0  0  0  0  0  0
   -3.1800   -0.8576   -0.0717 C   0  0  0  0  0  0
   -4.2643   -0.2115   -0.6680 C   0  0  0  0  0  0
   -1.8183   -0.3059   -0.1133 C   0  0  0  0  0  0
   -0.9048   -0.7062   -1.0931 C   0  0  0  0  0  0
    0.3983   -0.1650   -1.1186 C   0  0  0  0  0  0
    0.8533    0.7869   -0.1906 C   0  0  0  0  0  0
   -0.0949    1.1707    0.7788 C   0  0  0  0  0  0
   -1.3959    0.6445    0.8204 C   0  0  0  0  0  0
   -6.9882   -2.3381    0.0517 N   0  0  0  0  0  0
   -4.1315    1.0139   -1.2962 N   0  0  0  0  0  0
    2.0888    1.3974   -0.1012 N   0  0  0  0  0  0
   -2.3476   -2.5228    2.7459 C   0  0  0  0  0  0
   -2.4663   -2.9012    1.2767 C   0  0  0  0  0  0
    3.2528    1.2319   -0.9535 C   0  0  0  0  0  0
    4.3689    2.1332   -0.4717 C   0  0  0  0  0  0
    5.2963    1.6757    0.4765 C   0  0  0  0  0  0
    6.3155    2.5140    0.9326 C   0  0  0  0  0  0
    6.4136    3.8189    0.4527 C   0  0  0  0  0  0
    5.4907    4.2892   -0.4800 C   0  0  0  0  0  0
    4.4707    3.4528   -0.9375 C   0  0  0  0  0  0
    1.2426   -0.6683   -2.1762 N   0  3  0  0  0  0
    1.9199   -1.6842   -1.9379 O   0  0  0  0  0  0
    1.2137   -0.0738   -3.2685 O   0  5  0  0  0  0
   -1.2001   -1.4413   -1.8415 H   0  0  0  0  0  0
    0.1723    1.9088    1.5365 H   0  0  0  0  0  0
   -2.0767    0.9927    1.5972 H   0  0  0  0  0  0
   -7.1672   -3.2122    0.5231 H   0  0  0  0  0  0
   -7.7407   -1.8237   -0.3811 H   0  0  0  0  0  0
   -4.9790    1.3940   -1.7052 H   0  0  0  0  0  0
   -3.2743    1.2151   -1.7995 H   0  0  0  0  0  0
    2.2201    2.0603    0.6637 H   0  0  0  0  0  0
   -1.6160   -3.1670    3.2437 H   0  0  0  0  0  0
   -3.3070   -2.6380    3.2618 H   0  0  0  0  0  0
   -2.0243   -1.4851    2.8704 H   0  0  0  0  0  0
   -1.4889   -2.8395    0.7879 H   0  0  0  0  0  0
   -2.7646   -3.9551    1.2061 H   0  0  0  0  0  0
    3.0146    1.4905   -1.9910 H   0  0  0  0  0  0
    3.6024    0.1939   -0.9349 H   0  0  0  0  0  0
    5.2269    0.6607    0.8664 H   0  0  0  0  0  0
    7.0324    2.1486    1.6659 H   0  0  0  0  0  0
    7.2081    4.4720    0.8096 H   0  0  0  0  0  0
    5.5631    5.3105   -0.8501 H   0  0  0  0  0  0
    3.7511    3.8362   -1.6603 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 28  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 18  1  0  0  0
 15 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 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-5-benzoprim
>  <Family>
A
>  <PC_uM>
1.030000
>  <TG_uM>
0.019000
>  <RL_uM>
0.025000
>  <set>
0
$$$$