PageRenderTime 146ms CodeModel.GetById 142ms app.highlight 1ms RepoModel.GetById 1ms app.codeStats 0ms

/data/set2/dhfr00025.sdf

http://github.com/rajarshi/cdkr
Unknown | 138 lines | 138 code | 0 blank | 0 comment | 0 complexity | 49af8305782eec697e9892027fea12c0 MD5 | raw file
  12-4
  2  Cerius2 12180216023D 1   1.00000                          
  3 Structure written by MMmdl.
  4 59 61  0  0  0  0  0  0  0  0999 V2000
  5   -5.9706    0.2918   -0.3538 N   0  0  0  0  0  0
  6   -6.1445   -0.9906   -0.0380 C   0  0  0  0  0  0
  7   -5.2500   -1.7321    0.6142 N   0  0  0  0  0  0
  8   -4.0880   -1.1415    0.9857 C   0  0  0  0  0  0
  9   -3.8064    0.1949    0.6993 C   0  0  0  0  0  0
 10   -4.8074    0.8681   -0.0016 C   0  0  0  0  0  0
 11   -2.5497    0.8436    1.1003 C   0  0  0  0  0  0
 12   -1.4038    0.7497    0.2917 C   0  0  0  0  0  0
 13   -0.1839    1.3402    0.6687 C   0  0  0  0  0  0
 14   -0.1344    2.0639    1.8692 C   0  0  0  0  0  0
 15   -1.2658    2.1728    2.6813 C   0  0  0  0  0  0
 16   -2.4637    1.5643    2.2998 C   0  0  0  0  0  0
 17   -7.3123   -1.5853   -0.4026 N   0  0  0  0  0  0
 18   -4.7009    2.2095   -0.3231 N   0  0  0  0  0  0
 19    1.3189    2.8434    2.3888 Cl  0  0  0  0  0  0
 20   -3.5599   -3.4238    2.0226 C   0  0  0  0  0  0
 21   -3.0887   -2.0031    1.7336 C   0  0  0  0  0  0
 22    0.9441    1.2393   -0.1738 N   0  0  0  0  0  0
 23    1.3152    0.0534   -0.2562 N   0  0  0  0  0  0
 24    2.3784   -0.1487   -1.0906 N   0  0  0  0  0  0
 25    3.1157    0.9240   -1.7678 C   0  0  0  0  0  0
 26    4.4958    1.1433   -1.1931 C   0  0  0  0  0  0
 27    2.8319   -1.5317   -1.2225 C   0  0  0  0  0  0
 28    3.6652   -2.0146   -0.0346 C   0  0  0  0  0  0
 29    4.0049   -3.4039   -0.2442 O   0  0  0  0  0  0
 30    4.8079   -4.0647    0.6255 C   0  0  0  0  0  0
 31    5.3288   -3.3071    1.8111 C   0  0  0  0  0  0
 32    4.6557    1.6957    0.0861 C   0  0  0  0  0  0
 33    5.9296    1.8817    0.6256 C   0  0  0  0  0  0
 34    7.0572    1.5193   -0.1083 C   0  0  0  0  0  0
 35    6.9126    0.9730   -1.3823 C   0  0  0  0  0  0
 36    5.6392    0.7860   -1.9233 C   0  0  0  0  0  0
 37    5.0890   -5.2475    0.4285 O   0  0  0  0  0  0
 38   -1.4525    0.2040   -0.6504 H   0  0  0  0  0  0
 39   -1.2253    2.7315    3.6139 H   0  0  0  0  0  0
 40   -3.3350    1.6607    2.9474 H   0  0  0  0  0  0
 41   -7.4681   -2.5564   -0.1772 H   0  0  0  0  0  0
 42   -8.0112   -1.0537   -0.8994 H   0  0  0  0  0  0
 43   -3.7871    2.5822   -0.5577 H   0  0  0  0  0  0
 44   -5.4796    2.6013   -0.8427 H   0  0  0  0  0  0
 45   -2.7842   -3.9747    2.5643 H   0  0  0  0  0  0
 46   -3.7741   -3.9682    1.0966 H   0  0  0  0  0  0
 47   -4.4662   -3.4242    2.6375 H   0  0  0  0  0  0
 48   -2.8524   -1.5235    2.6908 H   0  0  0  0  0  0
 49   -2.1650   -2.0626    1.1463 H   0  0  0  0  0  0
 50    2.5627    1.8691   -1.7446 H   0  0  0  0  0  0
 51    3.1799    0.6473   -2.8273 H   0  0  0  0  0  0
 52    3.3939   -1.6428   -2.1573 H   0  0  0  0  0  0
 53    1.9450   -2.1686   -1.3333 H   0  0  0  0  0  0
 54    3.0858   -1.9228    0.8906 H   0  0  0  0  0  0
 55    4.5821   -1.4257    0.0483 H   0  0  0  0  0  0
 56    5.9257   -3.9856    2.4295 H   0  0  0  0  0  0
 57    4.5042   -2.9413    2.4267 H   0  0  0  0  0  0
 58    5.9802   -2.4916    1.4891 H   0  0  0  0  0  0
 59    3.7825    1.9779    0.6714 H   0  0  0  0  0  0
 60    6.0415    2.3092    1.6203 H   0  0  0  0  0  0
 61    8.0505    1.6637    0.3128 H   0  0  0  0  0  0
 62    7.7938    0.6915   -1.9564 H   0  0  0  0  0  0
 63    5.5462    0.3545   -2.9194 H   0  0  0  0  0  0
 64  1  2  2  0  0  0
 65  1  6  1  0  0  0
 66  2  3  1  0  0  0
 67  2 13  1  0  0  0
 68  3  4  2  0  0  0
 69  4  5  1  0  0  0
 70  4 17  1  0  0  0
 71  5  6  2  0  0  0
 72  5  7  1  0  0  0
 73  6 14  1  0  0  0
 74  7  8  2  0  0  0
 75  7 12  1  0  0  0
 76  8  9  1  0  0  0
 77  8 34  1  0  0  0
 78  9 10  2  0  0  0
 79  9 18  1  0  0  0
 80 10 11  1  0  0  0
 81 10 15  1  0  0  0
 82 11 12  2  0  0  0
 83 11 35  1  0  0  0
 84 12 36  1  0  0  0
 85 13 37  1  0  0  0
 86 13 38  1  0  0  0
 87 14 39  1  0  0  0
 88 14 40  1  0  0  0
 89 16 17  1  0  0  0
 90 16 41  1  0  0  0
 91 16 42  1  0  0  0
 92 16 43  1  0  0  0
 93 17 44  1  0  0  0
 94 17 45  1  0  0  0
 95 18 19  2  0  0  0
 96 19 20  1  0  0  0
 97 20 21  1  0  0  0
 98 20 23  1  0  0  0
 99 21 22  1  0  0  0
100 21 46  1  0  0  0
101 21 47  1  0  0  0
102 22 28  2  0  0  0
103 22 32  1  0  0  0
104 23 24  1  0  0  0
105 23 48  1  0  0  0
106 23 49  1  0  0  0
107 24 25  1  0  0  0
108 24 50  1  0  0  0
109 24 51  1  0  0  0
110 25 26  1  0  0  0
111 26 27  1  0  0  0
112 26 33  2  0  0  0
113 27 52  1  0  0  0
114 27 53  1  0  0  0
115 27 54  1  0  0  0
116 28 29  1  0  0  0
117 28 55  1  0  0  0
118 29 30  2  0  0  0
119 29 56  1  0  0  0
120 30 31  1  0  0  0
121 30 57  1  0  0  0
122 31 32  2  0  0  0
123 31 58  1  0  0  0
124 32 59  1  0  0  0
125M  END
126>  <Name>
1272-4
128>  <Family>
129A
130>  <PC_uM>
1310.170000
132>  <TG_uM>
1330.690000
134>  <RL_uM>
13519.400000
136>  <set>
1371
138$$$$