PageRenderTime 82ms CodeModel.GetById 40ms app.highlight 1ms RepoModel.GetById 39ms app.codeStats 0ms

/data/set2/dhfr00012.sdf

http://github.com/rajarshi/cdkr
Unknown | 103 lines | 103 code | 0 blank | 0 comment | 0 complexity | e45f642448e2de9d91f338dafcf65d3d MD5 | raw file
  11-212329
  2  Cerius2 12180216023D 1   1.00000                          
  3 Structure written by MMmdl.
  4 41 43  0  0  0  0  0  0  0  0999 V2000
  5   -3.1980    1.4047    1.7629 N   0  0  0  0  0  0
  6   -3.0628    0.1100    1.4767 C   0  0  0  0  0  0
  7   -1.9199   -0.4608    1.1030 N   0  0  0  0  0  0
  8   -0.8197    0.3383    1.0036 C   0  0  0  0  0  0
  9   -0.8568    1.7037    1.2830 C   0  0  0  0  0  0
 10   -2.1036    2.1832    1.6809 C   0  0  0  0  0  0
 11    0.3262    2.5678    1.1695 C   0  0  0  0  0  0
 12    1.1944    2.7425    2.2598 C   0  0  0  0  0  0
 13    2.3266    3.5551    2.1488 C   0  0  0  0  0  0
 14    2.6002    4.2015    0.9460 C   0  0  0  0  0  0
 15    1.7508    4.0426   -0.1461 C   0  0  0  0  0  0
 16    0.6186    3.2300   -0.0340 C   0  0  0  0  0  0
 17   -4.1645   -0.6821    1.5699 N   0  0  0  0  0  0
 18   -2.3207    3.5227    1.9492 N   0  0  0  0  0  0
 19    3.9941    5.2016    0.8086 Cl  0  0  0  0  0  0
 20    0.4806   -0.3275    0.5618 C   0  0  0  0  0  0
 21    0.2886   -1.7552    0.3211 N   0  0  0  0  0  0
 22    1.2655   -2.6317   -0.0882 C   0  0  0  0  0  0
 23    0.9303   -3.9804   -0.2791 C   0  0  0  0  0  0
 24    1.8800   -4.9224   -0.6952 C   0  0  0  0  0  0
 25    3.1958   -4.5149   -0.9277 C   0  0  0  0  0  0
 26    3.5562   -3.1768   -0.7449 C   0  0  0  0  0  0
 27    2.5914   -2.2487   -0.3279 C   0  0  0  0  0  0
 28    4.2003   -5.4923   -1.3641 N   0  3  0  0  0  0
 29    3.8450   -6.6763   -1.5203 O   0  0  0  0  0  0
 30    5.3653   -5.0962   -1.5599 O   0  5  0  0  0  0
 31    0.9947    2.2449    3.2086 H   0  0  0  0  0  0
 32    2.9857    3.6763    3.0054 H   0  0  0  0  0  0
 33    1.9582    4.5461   -1.0875 H   0  0  0  0  0  0
 34   -0.0376    3.1188   -0.8968 H   0  0  0  0  0  0
 35   -4.0915   -1.6657    1.3573 H   0  0  0  0  0  0
 36   -5.0471   -0.2806    1.8489 H   0  0  0  0  0  0
 37   -3.2610    3.7682    2.2415 H   0  0  0  0  0  0
 38   -1.5743    4.0610    2.3764 H   0  0  0  0  0  0
 39    1.2302   -0.1926    1.3495 H   0  0  0  0  0  0
 40    0.8242    0.1509   -0.3623 H   0  0  0  0  0  0
 41   -0.6645   -2.0856    0.4818 H   0  0  0  0  0  0
 42   -0.0912   -4.3166   -0.1026 H   0  0  0  0  0  0
 43    1.5721   -5.9567   -0.8294 H   0  0  0  0  0  0
 44    4.5737   -2.8343   -0.9191 H   0  0  0  0  0  0
 45    2.9069   -1.2155   -0.1957 H   0  0  0  0  0  0
 46  1  2  2  0  0  0
 47  1  6  1  0  0  0
 48  2  3  1  0  0  0
 49  2 13  1  0  0  0
 50  3  4  2  0  0  0
 51  4  5  1  0  0  0
 52  4 16  1  0  0  0
 53  5  6  2  0  0  0
 54  5  7  1  0  0  0
 55  6 14  1  0  0  0
 56  7  8  2  0  0  0
 57  7 12  1  0  0  0
 58  8  9  1  0  0  0
 59  8 27  1  0  0  0
 60  9 10  2  0  0  0
 61  9 28  1  0  0  0
 62 10 11  1  0  0  0
 63 10 15  1  0  0  0
 64 11 12  2  0  0  0
 65 11 29  1  0  0  0
 66 12 30  1  0  0  0
 67 13 31  1  0  0  0
 68 13 32  1  0  0  0
 69 14 33  1  0  0  0
 70 14 34  1  0  0  0
 71 16 17  1  0  0  0
 72 16 35  1  0  0  0
 73 16 36  1  0  0  0
 74 17 18  1  0  0  0
 75 17 37  1  0  0  0
 76 18 19  2  0  0  0
 77 18 23  1  0  0  0
 78 19 20  1  0  0  0
 79 19 38  1  0  0  0
 80 20 21  2  0  0  0
 81 20 39  1  0  0  0
 82 21 22  1  0  0  0
 83 21 24  1  0  0  0
 84 22 23  2  0  0  0
 85 22 40  1  0  0  0
 86 23 41  1  0  0  0
 87 24 25  2  0  0  0
 88 24 26  1  0  0  0
 89M  CHG  2  24   1  26  -1
 90M  END
 91>  <Name>
 921-212329
 93>  <Family>
 94A
 95>  <PC_uM>
 9617.000000
 97>  <TG_uM>
 981.490000
 99>  <RL_uM>
1001.060000
101>  <set>
1021
103$$$$