/data/set2/dhfr00029.sdf

2-21c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.8108   -0.6164    3.5517 N   0  0  0  0  0  0
   -4.3293   -1.2474    2.4996 C   0  0  0  0  0  0
   -3.8283   -1.1877    1.2666 N   0  0  0  0  0  0
   -2.7229   -0.4291    1.0667 C   0  0  0  0  0  0
   -2.1006    0.2691    2.1034 C   0  0  0  0  0  0
   -2.7016    0.1178    3.3540 C   0  0  0  0  0  0
   -0.9090    1.1081    1.8971 C   0  0  0  0  0  0
    0.3750    0.5398    1.8477 C   0  0  0  0  0  0
    1.5041    1.3476    1.6386 C   0  0  0  0  0  0
    1.3656    2.7324    1.4803 C   0  0  0  0  0  0
    0.0931    3.3040    1.5343 C   0  0  0  0  0  0
   -1.0319    2.4983    1.7404 C   0  0  0  0  0  0
   -5.4449   -2.0016    2.6919 N   0  0  0  0  0  0
   -2.2334    0.7767    4.4765 N   0  0  0  0  0  0
    2.7137    3.7886    1.2271 Cl  0  0  0  0  0  0
   -2.9916   -1.1516   -1.3769 C   0  0  0  0  0  0
   -2.1886   -0.3593   -0.3510 C   0  0  0  0  0  0
    2.7473    0.7352    1.5710 N   0  3  0  0  0  0
    3.4822    0.2799    2.7521 C   0  0  0  0  0  0
    4.6233   -0.4700    2.0888 C   0  0  0  0  0  0
    4.5074   -0.1082    0.6797 N   0  0  0  0  0  0
    3.3357    0.5266    0.3890 N   0  0  0  0  0  0
    5.3465   -0.6657   -0.3627 C   0  0  0  0  0  0
    4.8993   -2.0443   -0.7820 C   0  0  0  0  0  0
    3.8040   -2.2066   -1.6437 C   0  0  0  0  0  0
    3.3776   -3.4823   -2.0170 C   0  0  0  0  0  0
    4.0402   -4.6085   -1.5331 C   0  0  0  0  0  0
    5.1278   -4.4607   -0.6741 C   0  0  0  0  0  0
    5.5543   -3.1856   -0.2977 C   0  0  0  0  0  0
    0.4892   -0.5378    1.9630 H   0  0  0  0  0  0
   -0.0375    4.3779    1.4170 H   0  0  0  0  0  0
   -2.0146    2.9685    1.7783 H   0  0  0  0  0  0
   -5.8614   -2.4825    1.9087 H   0  0  0  0  0  0
   -5.8559   -2.0635    3.6114 H   0  0  0  0  0  0
   -2.7396    0.5903    5.3363 H   0  0  0  0  0  0
   -1.2350    0.9172    4.5816 H   0  0  0  0  0  0
   -2.5440   -1.0428   -2.3700 H   0  0  0  0  0  0
   -4.0260   -0.7969   -1.4331 H   0  0  0  0  0  0
   -3.0081   -2.2187   -1.1309 H   0  0  0  0  0  0
   -1.1601   -0.7379   -0.3609 H   0  0  0  0  0  0
   -2.1685    0.6894   -0.6698 H   0  0  0  0  0  0
    2.8530   -0.3633    3.3740 H   0  0  0  0  0  0
    3.8251    1.1571    3.3086 H   0  0  0  0  0  0
    4.4989   -1.5532    2.1895 H   0  0  0  0  0  0
    5.6033   -0.1735    2.4732 H   0  0  0  0  0  0
    6.3801   -0.6789    0.0014 H   0  0  0  0  0  0
    5.3242    0.0119   -1.2245 H   0  0  0  0  0  0
    3.2754   -1.3359   -2.0306 H   0  0  0  0  0  0
    2.5264   -3.5970   -2.6859 H   0  0  0  0  0  0
    3.7080   -5.6033   -1.8248 H   0  0  0  0  0  0
    5.6448   -5.3405   -0.2948 H   0  0  0  0  0  0
    6.4034   -3.0886    0.3781 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  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  CHG  1  18   1
M  END
>  <Name>
2-21c
>  <Family>
A
>  <PC_uM>
13.500000
>  <TG_uM>
1.380000
>  <RL_uM>
3.300000
>  <set>
2
$$$$