/data/set2/dhfr00021.sdf

1-382036
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4282   -0.6396    1.8623 N   0  0  0  0  0  0
   -5.0368   -1.2863    0.8693 C   0  0  0  0  0  0
   -4.5593   -1.3788   -0.3711 N   0  0  0  0  0  0
   -3.3783   -0.7710   -0.6422 C   0  0  0  0  0  0
   -2.6567   -0.0762    0.3299 C   0  0  0  0  0  0
   -3.2457   -0.0573    1.5948 C   0  0  0  0  0  0
   -1.3722    0.5824    0.0466 C   0  0  0  0  0  0
   -0.1725   -0.1515    0.0504 C   0  0  0  0  0  0
    1.0649    0.4526   -0.2372 C   0  0  0  0  0  0
    1.0954    1.8430   -0.5094 C   0  0  0  0  0  0
   -0.0991    2.5687   -0.5392 C   0  0  0  0  0  0
   -1.3184    1.9495   -0.2531 C   0  0  0  0  0  0
   -6.2249   -1.8925    1.1355 N   0  0  0  0  0  0
   -2.6829    0.6292    2.6555 N   0  0  0  0  0  0
   -3.8024   -1.5895   -3.0326 C   0  0  0  0  0  0
   -2.8622   -0.8807   -2.0640 C   0  0  0  0  0  0
    2.2572   -0.2977   -0.2774 N   0  0  0  0  0  0
    2.6286   -0.7264   -1.6290 C   0  0  0  0  0  0
    2.4843   -1.2538    0.8169 C   0  0  0  0  0  0
    3.9636   -1.4764    1.0610 C   0  0  0  0  0  0
    4.5291   -2.7519    0.9109 C   0  0  0  0  0  0
    5.8895   -2.9565    1.1506 C   0  0  0  0  0  0
    6.6977   -1.8915    1.5451 C   0  0  0  0  0  0
    6.1480   -0.6204    1.7012 C   0  0  0  0  0  0
    4.7884   -0.4135    1.4622 C   0  0  0  0  0  0
    2.2904    2.4725   -0.8502 N   0  0  0  0  0  0
   -0.2138   -1.2200    0.2567 H   0  0  0  0  0  0
   -0.0888    3.6299   -0.7802 H   0  0  0  0  0  0
   -2.2302    2.5454   -0.2723 H   0  0  0  0  0  0
   -6.7039   -2.3937    0.4024 H   0  0  0  0  0  0
   -6.6132   -1.8464    2.0657 H   0  0  0  0  0  0
   -1.6718    0.6704    2.7271 H   0  0  0  0  0  0
   -3.1844    0.5712    3.5357 H   0  0  0  0  0  0
   -3.3607   -1.6162   -4.0340 H   0  0  0  0  0  0
   -4.7653   -1.0725   -3.1022 H   0  0  0  0  0  0
   -3.9903   -2.6225   -2.7208 H   0  0  0  0  0  0
   -1.9101   -1.4238   -2.0523 H   0  0  0  0  0  0
   -2.6744    0.1270   -2.4526 H   0  0  0  0  0  0
    1.9664   -1.5281   -1.9748 H   0  0  0  0  0  0
    3.6568   -1.1012   -1.6514 H   0  0  0  0  0  0
    2.5772    0.0981   -2.3487 H   0  0  0  0  0  0
    1.9851   -2.2051    0.5934 H   0  0  0  0  0  0
    2.0577   -0.8803    1.7577 H   0  0  0  0  0  0
    3.9125   -3.5962    0.6046 H   0  0  0  0  0  0
    6.3190   -3.9497    1.0298 H   0  0  0  0  0  0
    7.7579   -2.0530    1.7320 H   0  0  0  0  0  0
    6.7787    0.2117    2.0092 H   0  0  0  0  0  0
    4.3675    0.5841    1.5853 H   0  0  0  0  0  0
    2.3637    3.4848   -0.8489 H   0  0  0  0  0  0
    3.1441    1.9456   -0.6745 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 16  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 27  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END
>  <Name>
1-382036
>  <Family>
A
>  <PC_uM>
3.600000
>  <TG_uM>
0.015000
>  <RL_uM>
0.022000
>  <set>
2
$$$$