PageRenderTime 156ms CodeModel.GetById 115ms app.highlight 5ms RepoModel.GetById 15ms app.codeStats 0ms

/data/set2/dhfr00030.sdf

http://github.com/rajarshi/cdkr
Unknown | 108 lines | 108 code | 0 blank | 0 comment | 0 complexity | 0aa19c8b8d265d220895454853f7328f MD5 | raw file
  12-23a
  2  Cerius2 12180216023D 1   1.00000                          
  3 Structure written by MMmdl.
  4 44 46  0  0  0  0  0  0  0  0999 V2000
  5   -4.7375   -0.8084    1.1731 N   0  0  0  0  0  0
  6   -5.1238   -1.7820    0.3504 C   0  0  0  0  0  0
  7   -4.4359   -2.1780   -0.7195 N   0  0  0  0  0  0
  8   -3.2663   -1.5439   -0.9884 C   0  0  0  0  0  0
  9   -2.7723   -0.5113   -0.1923 C   0  0  0  0  0  0
 10   -3.5691   -0.1955    0.9096 C   0  0  0  0  0  0
 11   -1.5120    0.1905   -0.4781 C   0  0  0  0  0  0
 12   -0.2774   -0.3587   -0.0877 C   0  0  0  0  0  0
 13    0.9419    0.3002   -0.3331 C   0  0  0  0  0  0
 14    0.9174    1.5073   -1.0521 C   0  0  0  0  0  0
 15   -0.3085    2.0681   -1.4338 C   0  0  0  0  0  0
 16   -1.5111    1.4238   -1.1381 C   0  0  0  0  0  0
 17   -6.2985   -2.4142    0.6160 N   0  0  0  0  0  0
 18   -3.2439    0.8312    1.7784 N   0  0  0  0  0  0
 19    2.3280    2.2852   -1.6853 Cl  0  0  0  0  0  0
 20   -2.9873   -1.2337   -3.4700 C   0  0  0  0  0  0
 21   -2.5621   -2.0194   -2.2382 C   0  0  0  0  0  0
 22    2.0938   -0.3678    0.1482 N   0  0  0  0  0  0
 23    3.2668    0.2034    0.6009 C   0  0  0  0  0  0
 24    3.4293    1.3932    0.8606 O   0  0  0  0  0  0
 25    4.3729   -0.7597    0.8900 C   0  0  0  0  0  0
 26    5.3089   -0.4377    1.8825 C   0  0  0  0  0  0
 27    6.3579   -1.3132    2.1716 C   0  0  0  0  0  0
 28    6.4830   -2.5088    1.4657 C   0  0  0  0  0  0
 29    5.5644   -2.8295    0.4668 C   0  0  0  0  0  0
 30    4.5127   -1.9573    0.1745 C   0  0  0  0  0  0
 31   -0.2751   -1.3101    0.4454 H   0  0  0  0  0  0
 32   -0.3368    3.0010   -1.9941 H   0  0  0  0  0  0
 33   -2.4483    1.8829   -1.4510 H   0  0  0  0  0  0
 34   -6.6151   -3.1548    0.0082 H   0  0  0  0  0  0
 35   -6.8445   -2.1390    1.4187 H   0  0  0  0  0  0
 36   -3.8843    0.9724    2.5529 H   0  0  0  0  0  0
 37   -2.2653    1.0043    1.9819 H   0  0  0  0  0  0
 38   -2.4837   -1.6249   -4.3597 H   0  0  0  0  0  0
 39   -2.7357   -0.1728   -3.3794 H   0  0  0  0  0  0
 40   -4.0680   -1.3080   -3.6319 H   0  0  0  0  0  0
 41   -2.8052   -3.0782   -2.3943 H   0  0  0  0  0  0
 42   -1.4746   -1.9831   -2.1198 H   0  0  0  0  0  0
 43    1.9812   -1.3606    0.3400 H   0  0  0  0  0  0
 44    5.2227    0.4925    2.4414 H   0  0  0  0  0  0
 45    7.0785   -1.0612    2.9477 H   0  0  0  0  0  0
 46    7.3020   -3.1903    1.6907 H   0  0  0  0  0  0
 47    5.6701   -3.7588   -0.0906 H   0  0  0  0  0  0
 48    3.8246   -2.2195   -0.6262 H   0  0  0  0  0  0
 49  1  2  2  0  0  0
 50  1  6  1  0  0  0
 51  2  3  1  0  0  0
 52  2 13  1  0  0  0
 53  3  4  2  0  0  0
 54  4  5  1  0  0  0
 55  4 17  1  0  0  0
 56  5  6  2  0  0  0
 57  5  7  1  0  0  0
 58  6 14  1  0  0  0
 59  7  8  2  0  0  0
 60  7 12  1  0  0  0
 61  8  9  1  0  0  0
 62  8 27  1  0  0  0
 63  9 10  2  0  0  0
 64  9 18  1  0  0  0
 65 10 11  1  0  0  0
 66 10 15  1  0  0  0
 67 11 12  2  0  0  0
 68 11 28  1  0  0  0
 69 12 29  1  0  0  0
 70 13 30  1  0  0  0
 71 13 31  1  0  0  0
 72 14 32  1  0  0  0
 73 14 33  1  0  0  0
 74 16 17  1  0  0  0
 75 16 34  1  0  0  0
 76 16 35  1  0  0  0
 77 16 36  1  0  0  0
 78 17 37  1  0  0  0
 79 17 38  1  0  0  0
 80 18 19  1  0  0  0
 81 18 39  1  0  0  0
 82 19 20  2  0  0  0
 83 19 21  1  0  0  0
 84 21 22  2  0  0  0
 85 21 26  1  0  0  0
 86 22 23  1  0  0  0
 87 22 40  1  0  0  0
 88 23 24  2  0  0  0
 89 23 41  1  0  0  0
 90 24 25  1  0  0  0
 91 24 42  1  0  0  0
 92 25 26  2  0  0  0
 93 25 43  1  0  0  0
 94 26 44  1  0  0  0
 95M  END
 96>  <Name>
 972-23a
 98>  <Family>
 99A
100>  <PC_uM>
10110.800000
102>  <TG_uM>
1030.510000
104>  <RL_uM>
1054.100000
106>  <set>
1072
108$$$$