COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  N   UNL     1      -0.763   1.190   0.672  1.00  0.00           N  
HETATM    2  C   UNL     1       0.370   0.792  -0.166  1.00  0.00           C  
HETATM    3  C   UNL     1       1.583   1.602   0.212  1.00  0.00           C  
HETATM    4  O   UNL     1       1.508   2.431   1.094  1.00  0.00           O  
HETATM    5  C   UNL     1       0.029   1.039  -1.637  1.00  0.00           C  
HETATM    6  C   UNL     1      -1.107   0.138  -2.048  1.00  0.00           C  
HETATM    7  C   UNL     1      -0.838  -1.121  -2.555  1.00  0.00           C  
HETATM    8  C   UNL     1      -2.414   0.571  -1.911  1.00  0.00           C  
HETATM    9  C   UNL     1      -1.873  -1.951  -2.933  1.00  0.00           C  
HETATM   10  C   UNL     1      -3.458  -0.250  -2.284  1.00  0.00           C  
HETATM   11  C   UNL     1      -3.193  -1.519  -2.803  1.00  0.00           C  
HETATM   12  C   UNL     1      -4.775   2.968  -0.662  1.00  0.00           C  
HETATM   13  C   UNL     1      -4.857   4.147   0.057  1.00  0.00           C  
HETATM   14  C   UNL     1      -4.317   4.220   1.327  1.00  0.00           C  
HETATM   15  C   UNL     1      -3.695   3.115   1.879  1.00  0.00           C  
HETATM   16  C   UNL     1      -3.614   1.937   1.160  1.00  0.00           C  
HETATM   17  C   UNL     1      -4.159   1.862  -0.108  1.00  0.00           C  
HETATM   18  C   UNL     1      -2.937   0.733   1.762  1.00  0.00           C  
HETATM   19  C   UNL     1      -3.935  -0.423   1.851  1.00  0.00           C  
HETATM   20  C   UNL     1      -1.773   0.326   0.895  1.00  0.00           C  
HETATM   21  C   UNL     1      -3.248  -1.645   2.462  1.00  0.00           C  
HETATM   22  C   UNL     1      -4.247  -2.801   2.551  1.00  0.00           C  
HETATM   23  C   UNL     1      -5.427  -2.387   3.432  1.00  0.00           C  
HETATM   24  C   UNL     1      -6.115  -1.164   2.821  1.00  0.00           C  
HETATM   25  C   UNL     1      -5.116  -0.009   2.731  1.00  0.00           C  
HETATM   26  C   UNL     1      -4.307  -2.403  -3.206  1.00  0.00           C  
HETATM   27  C   UNL     1       3.931   2.194  -0.064  1.00  0.00           C  
HETATM   28  C   UNL     1       3.909   3.506  -0.805  1.00  0.00           C  
HETATM   29  C   UNL     1       4.881   5.674  -1.344  1.00  0.00           C  
HETATM   30  C   UNL     1       5.197   1.420  -0.435  1.00  0.00           C  
HETATM   31  C   UNL     1       5.281   0.166   0.397  1.00  0.00           C  
HETATM   32  C   UNL     1       5.925   0.189   1.620  1.00  0.00           C  
HETATM   33  C   UNL     1       6.002  -0.961   2.384  1.00  0.00           C  
HETATM   34  C   UNL     1       5.435  -2.135   1.924  1.00  0.00           C  
HETATM   35  C   UNL     1       4.790  -2.158   0.701  1.00  0.00           C  
HETATM   36  C   UNL     1       4.709  -1.006  -0.060  1.00  0.00           C  
HETATM   37  N   UNL     1       2.752   1.406  -0.431  1.00  0.00           N  
HETATM   38  N   UNL     1      -5.582  -1.982  -3.078  1.00  0.00           N  
HETATM   39  N   UNL     1       4.902   4.399  -0.623  1.00  0.00           N  
HETATM   40  O   UNL     1      -1.746  -0.780   0.397  1.00  0.00           O  
HETATM   41  O   UNL     1      -4.074  -3.509  -3.652  1.00  0.00           O  
HETATM   42  O   UNL     1       2.999   3.758  -1.565  1.00  0.00           O  
HETATM   43 BR   UNL     1       4.015  -3.764   0.072  1.00  0.00          Br  
HETATM   44  H   UNL     1      -0.785   2.074   1.070  1.00  0.00           H  
HETATM   45  H   UNL     1       0.580  -0.267  -0.015  1.00  0.00           H  
HETATM   46  H   UNL     1      -0.266   2.080  -1.771  1.00  0.00           H  
HETATM   47  H   UNL     1       0.903   0.827  -2.253  1.00  0.00           H  
HETATM   48  H   UNL     1       0.185  -1.454  -2.656  1.00  0.00           H  
HETATM   49  H   UNL     1      -2.617   1.553  -1.509  1.00  0.00           H  
HETATM   50  H   UNL     1      -1.661  -2.933  -3.330  1.00  0.00           H  
HETATM   51  H   UNL     1      -4.477   0.089  -2.176  1.00  0.00           H  
HETATM   52  H   UNL     1      -5.197   2.911  -1.654  1.00  0.00           H  
HETATM   53  H   UNL     1      -5.342   5.010  -0.375  1.00  0.00           H  
HETATM   54  H   UNL     1      -4.380   5.141   1.888  1.00  0.00           H  
HETATM   55  H   UNL     1      -3.273   3.173   2.871  1.00  0.00           H  
HETATM   56  H   UNL     1      -4.095   0.942  -0.669  1.00  0.00           H  
HETATM   57  H   UNL     1      -2.576   0.980   2.760  1.00  0.00           H  
HETATM   58  H   UNL     1      -4.296  -0.669   0.853  1.00  0.00           H  
HETATM   59  H   UNL     1      -2.406  -1.940   1.835  1.00  0.00           H  
HETATM   60  H   UNL     1      -2.887  -1.398   3.461  1.00  0.00           H  
HETATM   61  H   UNL     1      -4.607  -3.047   1.553  1.00  0.00           H  
HETATM   62  H   UNL     1      -3.757  -3.672   2.986  1.00  0.00           H  
HETATM   63  H   UNL     1      -6.139  -3.210   3.495  1.00  0.00           H  
HETATM   64  H   UNL     1      -5.067  -2.140   4.430  1.00  0.00           H  
HETATM   65  H   UNL     1      -6.476  -1.411   1.822  1.00  0.00           H  
HETATM   66  H   UNL     1      -6.957  -0.869   3.448  1.00  0.00           H  
HETATM   67  H   UNL     1      -4.756   0.238   3.730  1.00  0.00           H  
HETATM   68  H   UNL     1      -5.606   0.862   2.296  1.00  0.00           H  
HETATM   69  H   UNL     1       3.922   2.383   1.010  1.00  0.00           H  
HETATM   70  H   UNL     1       5.758   6.261  -1.071  1.00  0.00           H  
HETATM   71  H   UNL     1       4.890   5.485  -2.418  1.00  0.00           H  
HETATM   72  H   UNL     1       3.979   6.226  -1.080  1.00  0.00           H  
HETATM   73  H   UNL     1       5.164   1.153  -1.491  1.00  0.00           H  
HETATM   74  H   UNL     1       6.072   2.041  -0.244  1.00  0.00           H  
HETATM   75  H   UNL     1       6.369   1.106   1.979  1.00  0.00           H  
HETATM   76  H   UNL     1       6.506  -0.942   3.339  1.00  0.00           H  
HETATM   77  H   UNL     1       5.496  -3.033   2.520  1.00  0.00           H  
HETATM   78  H   UNL     1       4.202  -1.023  -1.014  1.00  0.00           H  
HETATM   79  H   UNL     1       2.812   0.743  -1.137  1.00  0.00           H  
HETATM   80  H   UNL     1      -5.768  -1.100  -2.722  1.00  0.00           H  
HETATM   81  H   UNL     1      -6.312  -2.563  -3.342  1.00  0.00           H  
HETATM   82  H   UNL     1       5.630   4.198  -0.015  1.00  0.00           H  
CONECT    1    2   20   44                                            
CONECT    2    3    5    1   45                                       
CONECT    3   37    4    4    2                                       
CONECT    4    3    3                                                 
CONECT    5    6    2   46   47                                       
CONECT    6    7    5    8    8                                       
CONECT    7    9    9    6   48                                       
CONECT    8    6    6   10   49                                       
CONECT    9    7    7   11   50                                       
CONECT   10   11   11    8   51                                       
CONECT   11    9   26   10   10                                       
CONECT   12   17   13   13   52                                       
CONECT   13   12   12   14   53                                       
CONECT   14   15   15   13   54                                       
CONECT   15   16   14   14   55                                       
CONECT   16   18   17   17   15                                       
CONECT   17   16   16   12   56                                       
CONECT   18   20   16   19   57                                       
CONECT   19   18   25   21   58                                       
CONECT   20    1   40   40   18                                       
CONECT   21   19   22   59   60                                       
CONECT   22   21   23   61   62                                       
CONECT   23   24   22   63   64                                       
CONECT   24   25   23   65   66                                       
CONECT   25   19   24   67   68                                       
CONECT   26   38   11   41   41                                       
CONECT   27   30   28   37   69                                       
CONECT   28   39   42   42   27                                       
CONECT   29   39   70   71   72                                       
CONECT   30   31   27   73   74                                       
CONECT   31   32   30   36   36                                       
CONECT   32   33   33   31   75                                       
CONECT   33   32   32   34   76                                       
CONECT   34   33   35   35   77                                       
CONECT   35   34   34   36   43                                       
CONECT   36   31   31   35   78                                       
CONECT   37   27    3   79                                            
CONECT   38   26   80   81                                            
CONECT   39   29   28   82                                            
CONECT   40   20   20                                                 
CONECT   41   26   26                                                 
CONECT   42   28   28                                                 
CONECT   43   35                                                      
CONECT   44    1                                                      
CONECT   45    2                                                      
CONECT   46    5                                                      
CONECT   47    5                                                      
CONECT   48    7                                                      
CONECT   49    8                                                      
CONECT   50    9                                                      
CONECT   51   10                                                      
CONECT   52   12                                                      
CONECT   53   13                                                      
CONECT   54   14                                                      
CONECT   55   15                                                      
CONECT   56   17                                                      
CONECT   57   18                                                      
CONECT   58   19                                                      
CONECT   59   21                                                      
CONECT   60   21                                                      
CONECT   61   22                                                      
CONECT   62   22                                                      
CONECT   63   23                                                      
CONECT   64   23                                                      
CONECT   65   24                                                      
CONECT   66   24                                                      
CONECT   67   25                                                      
CONECT   68   25                                                      
CONECT   69   27                                                      
CONECT   70   29                                                      
CONECT   71   29                                                      
CONECT   72   29                                                      
CONECT   73   30                                                      
CONECT   74   30                                                      
CONECT   75   32                                                      
CONECT   76   33                                                      
CONECT   77   34                                                      
CONECT   78   36                                                      
CONECT   79   37                                                      
CONECT   80   38                                                      
CONECT   81   38                                                      
CONECT   82   39                                                      
MASTER        0    0    0    0    0    0    0    0   82    0   82    0
END
