/data/set2/dhfr00026.sdf

2-11a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.4053    0.0032    2.0862 N   0  0  0  0  0  0
   -6.0162   -1.0097    1.4736 C   0  0  0  0  0  0
   -5.6070   -1.5513    0.3270 N   0  0  0  0  0  0
   -4.4991   -1.0342   -0.2581 C   0  0  0  0  0  0
   -3.7842    0.0242    0.3046 C   0  0  0  0  0  0
   -4.2945    0.4992    1.5131 C   0  0  0  0  0  0
   -2.5840    0.5955   -0.3241 C   0  0  0  0  0  0
   -1.3138    0.0393   -0.0913 C   0  0  0  0  0  0
   -0.1431    0.5549   -0.6994 C   0  0  0  0  0  0
   -0.2638    1.6813   -1.5274 C   0  0  0  0  0  0
   -1.5321    2.2366   -1.7618 C   0  0  0  0  0  0
   -2.6780    1.6994   -1.1737 C   0  0  0  0  0  0
   -7.1332   -1.5260    2.0533 N   0  0  0  0  0  0
   -3.7287    1.5741    2.1755 N   0  0  0  0  0  0
    1.0459    2.5609   -2.2342 Cl  0  0  0  0  0  0
   -4.9604   -2.7791   -2.0761 C   0  0  0  0  0  0
   -4.0607   -1.6576   -1.5691 C   0  0  0  0  0  0
    1.0804   -0.1209   -0.4229 N   0  0  0  0  0  0
    2.2999   -0.0913   -1.0583 C   0  0  0  0  0  0
    3.1235   -0.9287   -0.3360 C   0  0  0  0  0  0
    2.3979   -1.4915    0.6757 N   0  0  0  0  0  0
    1.1612   -1.0224    0.6050 N   0  0  0  0  0  0
    4.5466   -1.2896   -0.5668 C   0  0  0  0  0  0
    5.3671   -0.2386    0.1435 C   0  0  0  0  0  0
    5.7826    0.9210   -0.5303 C   0  0  0  0  0  0
    6.5382    1.8925    0.1288 C   0  0  0  0  0  0
    6.8873    1.7173    1.4666 C   0  0  0  0  0  0
    6.4814    0.5712    2.1476 C   0  0  0  0  0  0
    5.7247   -0.4014    1.4912 C   0  0  0  0  0  0
   -1.2560   -0.8309    0.5644 H   0  0  0  0  0  0
   -1.6387    3.1141   -2.3986 H   0  0  0  0  0  0
   -3.6436    2.1613   -1.3760 H   0  0  0  0  0  0
   -7.6149   -2.2940    1.6102 H   0  0  0  0  0  0
   -7.4712   -1.1384    2.9216 H   0  0  0  0  0  0
   -2.7217    1.6908    2.1422 H   0  0  0  0  0  0
   -4.1707    1.8335    3.0515 H   0  0  0  0  0  0
   -4.5771   -3.1686   -3.0249 H   0  0  0  0  0  0
   -5.9821   -2.4233   -2.2462 H   0  0  0  0  0  0
   -5.0011   -3.6096   -1.3631 H   0  0  0  0  0  0
   -3.0488   -2.0611   -1.4475 H   0  0  0  0  0  0
   -4.0255   -0.8769   -2.3380 H   0  0  0  0  0  0
    2.4957    0.4664   -1.9575 H   0  0  0  0  0  0
    4.7818   -1.3084   -1.6371 H   0  0  0  0  0  0
    4.7695   -2.2866   -0.1704 H   0  0  0  0  0  0
    5.5174    1.0750   -1.5758 H   0  0  0  0  0  0
    6.8546    2.7880   -0.4031 H   0  0  0  0  0  0
    7.4760    2.4758    1.9796 H   0  0  0  0  0  0
    6.7534    0.4342    3.1928 H   0  0  0  0  0  0
    5.4121   -1.2901    2.0389 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 30  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 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END
>  <Name>
2-11a
>  <Family>
A
>  <PC_uM>
5.180000
>  <TG_uM>
0.520000
>  <RL_uM>
1.380000
>  <set>
0
$$$$