/data/set2/dhfr00032.sdf

2-24a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.7152   -0.5188    1.0232 N   0  0  0  0  0  0
   -5.1642   -1.6012    0.3899 C   0  0  0  0  0  0
   -4.5344   -2.1934   -0.6235 N   0  0  0  0  0  0
   -3.3603   -1.6538   -1.0390 C   0  0  0  0  0  0
   -2.8050   -0.5200   -0.4476 C   0  0  0  0  0  0
   -3.5429    0.0009    0.6164 C   0  0  0  0  0  0
   -1.5402    0.0806   -0.8954 C   0  0  0  0  0  0
   -0.3068   -0.4117   -0.4294 C   0  0  0  0  0  0
    0.9220    0.1361   -0.8411 C   0  0  0  0  0  0
    0.8886    1.2164   -1.7433 C   0  0  0  0  0  0
   -0.3291    1.7224   -2.2100 C   0  0  0  0  0  0
   -1.5339    1.1616   -1.7851 C   0  0  0  0  0  0
   -6.3441   -2.1382    0.8015 N   0  0  0  0  0  0
   -3.1508    1.1446    1.2897 N   0  0  0  0  0  0
    2.3329    1.9187   -2.3920 Cl  0  0  0  0  0  0
   -3.1896   -1.7980   -3.5462 C   0  0  0  0  0  0
   -2.7198   -2.3592   -2.2121 C   0  0  0  0  0  0
    2.0889   -0.3802   -0.2709 N   0  0  0  0  0  0
    2.8447    0.4656    0.6462 C   0  0  0  0  0  0
    4.0813   -0.2742    1.1058 C   0  0  0  0  0  0
    5.2042   -0.3662    0.2690 C   0  0  0  0  0  0
    6.3449   -1.0545    0.6857 C   0  0  0  0  0  0
    6.3735   -1.6615    1.9401 C   0  0  0  0  0  0
    5.2609   -1.5856    2.7765 C   0  0  0  0  0  0
    4.1185   -0.8984    2.3612 C   0  0  0  0  0  0
   -0.3044   -1.2385    0.2817 H   0  0  0  0  0  0
   -0.3487    2.5519   -2.9137 H   0  0  0  0  0  0
   -2.4706    1.5738   -2.1590 H   0  0  0  0  0  0
   -6.7083   -2.9568    0.3368 H   0  0  0  0  0  0
   -6.8480   -1.7135    1.5656 H   0  0  0  0  0  0
   -3.7507    1.4327    2.0557 H   0  0  0  0  0  0
   -2.1593    1.3129    1.4231 H   0  0  0  0  0  0
   -2.7331   -2.3549   -4.3707 H   0  0  0  0  0  0
   -2.9184   -0.7441   -3.6593 H   0  0  0  0  0  0
   -4.2775   -1.8759   -3.6461 H   0  0  0  0  0  0
   -2.9839   -3.4236   -2.1649 H   0  0  0  0  0  0
   -1.6275   -2.3257   -2.1490 H   0  0  0  0  0  0
    2.0431   -1.3566    0.0209 H   0  0  0  0  0  0
    2.2229    0.7250    1.5125 H   0  0  0  0  0  0
    3.1559    1.4100    0.1894 H   0  0  0  0  0  0
    5.1883    0.0980   -0.7167 H   0  0  0  0  0  0
    7.2108   -1.1190    0.0294 H   0  0  0  0  0  0
    7.2629   -2.1986    2.2647 H   0  0  0  0  0  0
    5.2817   -2.0643    3.7541 H   0  0  0  0  0  0
    3.2553   -0.8528    3.0244 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 26  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 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END
>  <Name>
2-24a
>  <Family>
A
>  <PC_uM>
0.120000
>  <TG_uM>
0.070000
>  <RL_uM>
0.630000
>  <set>
1
$$$$