COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1      -0.847  -3.088  -0.374  1.00  0.00           O  
HETATM    2  C   UNL     1      -0.476  -2.316   0.485  1.00  0.00           C  
HETATM    3  C   UNL     1       0.996  -2.126   0.743  1.00  0.00           C  
HETATM    4  C   UNL     1       1.806  -2.996  -0.225  1.00  0.00           C  
HETATM    5  N   UNL     1       3.230  -2.717  -0.017  1.00  0.00           N  
HETATM    6  C   UNL     1       4.067  -3.686  -0.737  1.00  0.00           C  
HETATM    7  C   UNL     1       1.369  -0.686   0.513  1.00  0.00           C  
HETATM    8  C   UNL     1       2.544  -0.345   0.014  1.00  0.00           C  
HETATM    9  C   UNL     1       2.850   1.084  -0.193  1.00  0.00           C  
HETATM   10  C   UNL     1       2.006   2.156  -0.371  1.00  0.00           C  
HETATM   11  C   UNL     1       2.538   3.430  -0.561  1.00  0.00           C  
HETATM   12  C   UNL     1       3.898   3.715  -0.587  1.00  0.00           C  
HETATM   13  C   UNL     1       4.782   2.652  -0.407  1.00  0.00           C  
HETATM   14  C   UNL     1       4.229   1.384  -0.212  1.00  0.00           C  
HETATM   15  C   UNL     1       5.309   0.420  -0.034  1.00  0.00           C  
HETATM   16  C   UNL     1       4.984  -1.029   0.219  1.00  0.00           C  
HETATM   17  C   UNL     1       3.600  -1.350  -0.363  1.00  0.00           C  
HETATM   18  C   UNL     1       6.429   1.130  -0.138  1.00  0.00           C  
HETATM   19  N   UNL     1       6.131   2.466  -0.363  1.00  0.00           N  
HETATM   20 BR   UNL     1       8.176   0.421   0.000  1.00  0.00          Br  
HETATM   21  N   UNL     1      -1.382  -1.624   1.205  1.00  0.00           N  
HETATM   22  C   UNL     1      -2.809  -1.741   0.894  1.00  0.00           C  
HETATM   23  O   UNL     1      -3.011  -1.637  -0.520  1.00  0.00           O  
HETATM   24  C   UNL     1      -3.346  -3.079   1.403  1.00  0.00           C  
HETATM   25  C   UNL     1      -2.671  -4.223   0.643  1.00  0.00           C  
HETATM   26  C   UNL     1      -3.047  -3.214   2.898  1.00  0.00           C  
HETATM   27  C   UNL     1      -3.569  -0.604   1.531  1.00  0.00           C  
HETATM   28  O   UNL     1      -3.599  -0.345   2.716  1.00  0.00           O  
HETATM   29  N   UNL     1      -4.207   0.071   0.561  1.00  0.00           N  
HETATM   30  C   UNL     1      -5.166   1.166   0.735  1.00  0.00           C  
HETATM   31  C   UNL     1      -4.411   2.491   0.860  1.00  0.00           C  
HETATM   32  C   UNL     1      -5.395   3.607   1.216  1.00  0.00           C  
HETATM   33  C   UNL     1      -6.009   3.327   2.589  1.00  0.00           C  
HETATM   34  C   UNL     1      -4.655   4.946   1.252  1.00  0.00           C  
HETATM   35  C   UNL     1      -6.086   1.224  -0.457  1.00  0.00           C  
HETATM   36  O   UNL     1      -6.958   2.066  -0.492  1.00  0.00           O  
HETATM   37  N   UNL     1      -5.962   0.364  -1.483  1.00  0.00           N  
HETATM   38  C   UNL     1      -6.664   0.444  -2.772  1.00  0.00           C  
HETATM   39  C   UNL     1      -6.121  -0.693  -3.663  1.00  0.00           C  
HETATM   40  C   UNL     1      -4.755  -1.031  -3.006  1.00  0.00           C  
HETATM   41  C   UNL     1      -5.081  -0.822  -1.509  1.00  0.00           C  
HETATM   42  C   UNL     1      -3.801  -0.471  -0.745  1.00  0.00           C  
HETATM   43  O   UNL     1      -3.045   0.495  -1.478  1.00  0.00           O  
HETATM   44  H   UNL     1       1.228  -2.405   1.771  1.00  0.00           H  
HETATM   45  H   UNL     1       1.606  -4.049  -0.027  1.00  0.00           H  
HETATM   46  H   UNL     1       1.531  -2.756  -1.252  1.00  0.00           H  
HETATM   47  H   UNL     1       3.904  -3.582  -1.809  1.00  0.00           H  
HETATM   48  H   UNL     1       5.117  -3.499  -0.509  1.00  0.00           H  
HETATM   49  H   UNL     1       3.802  -4.696  -0.425  1.00  0.00           H  
HETATM   50  H   UNL     1       0.658   0.088   0.761  1.00  0.00           H  
HETATM   51  H   UNL     1       0.936   2.010  -0.365  1.00  0.00           H  
HETATM   52  H   UNL     1       1.848   4.250  -0.697  1.00  0.00           H  
HETATM   53  H   UNL     1       4.256   4.722  -0.742  1.00  0.00           H  
HETATM   54  H   UNL     1       5.734  -1.658  -0.260  1.00  0.00           H  
HETATM   55  H   UNL     1       4.981  -1.219   1.292  1.00  0.00           H  
HETATM   56  H   UNL     1       3.694  -1.311  -1.448  1.00  0.00           H  
HETATM   57  H   UNL     1       6.791   3.169  -0.473  1.00  0.00           H  
HETATM   58  H   UNL     1      -1.088  -1.049   1.929  1.00  0.00           H  
HETATM   59  H   UNL     1      -4.424  -3.123   1.244  1.00  0.00           H  
HETATM   60  H   UNL     1      -3.186  -5.158   0.861  1.00  0.00           H  
HETATM   61  H   UNL     1      -2.717  -4.024  -0.428  1.00  0.00           H  
HETATM   62  H   UNL     1      -1.629  -4.300   0.953  1.00  0.00           H  
HETATM   63  H   UNL     1      -3.619  -2.470   3.452  1.00  0.00           H  
HETATM   64  H   UNL     1      -3.325  -4.213   3.236  1.00  0.00           H  
HETATM   65  H   UNL     1      -1.982  -3.056   3.071  1.00  0.00           H  
HETATM   66  H   UNL     1      -5.753   0.996   1.638  1.00  0.00           H  
HETATM   67  H   UNL     1      -3.658   2.407   1.644  1.00  0.00           H  
HETATM   68  H   UNL     1      -3.925   2.723  -0.087  1.00  0.00           H  
HETATM   69  H   UNL     1      -6.185   3.648   0.466  1.00  0.00           H  
HETATM   70  H   UNL     1      -6.760   4.085   2.813  1.00  0.00           H  
HETATM   71  H   UNL     1      -6.477   2.343   2.584  1.00  0.00           H  
HETATM   72  H   UNL     1      -5.228   3.354   3.349  1.00  0.00           H  
HETATM   73  H   UNL     1      -4.218   5.146   0.274  1.00  0.00           H  
HETATM   74  H   UNL     1      -5.356   5.742   1.506  1.00  0.00           H  
HETATM   75  H   UNL     1      -3.866   4.905   2.002  1.00  0.00           H  
HETATM   76  H   UNL     1      -7.736   0.316  -2.619  1.00  0.00           H  
HETATM   77  H   UNL     1      -6.470   1.410  -3.240  1.00  0.00           H  
HETATM   78  H   UNL     1      -6.787  -1.556  -3.635  1.00  0.00           H  
HETATM   79  H   UNL     1      -5.984  -0.347  -4.688  1.00  0.00           H  
HETATM   80  H   UNL     1      -4.471  -2.065  -3.204  1.00  0.00           H  
HETATM   81  H   UNL     1      -3.979  -0.342  -3.339  1.00  0.00           H  
HETATM   82  H   UNL     1      -5.578  -1.695  -1.087  1.00  0.00           H  
HETATM   83  H   UNL     1      -2.232   0.777  -1.036  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    3   21    1    1                                       
CONECT    3    4    7    2   44                                       
CONECT    4    5    3   45   46                                       
CONECT    5    6    4   17                                            
CONECT    6    5   47   48   49                                       
CONECT    7    3    8    8   50                                       
CONECT    8   17    7    7    9                                       
CONECT    9    8   14   10   10                                       
CONECT   10    9    9   11   51                                       
CONECT   11   12   12   10   52                                       
CONECT   12   13   11   11   53                                       
CONECT   13   19   14   14   12                                       
CONECT   14   15   13   13    9                                       
CONECT   15   16   18   18   14                                       
CONECT   16   17   15   54   55                                       
CONECT   17    5   16    8   56                                       
CONECT   18   20   15   15   19                                       
CONECT   19   18   13   57                                            
CONECT   20   18                                                      
CONECT   21    2   22   58                                            
CONECT   22   21   24   23   27                                       
CONECT   23   22   42                                                 
CONECT   24   26   25   22   59                                       
CONECT   25   24   60   61   62                                       
CONECT   26   24   63   64   65                                       
CONECT   27   22   28   28   29                                       
CONECT   28   27   27                                                 
CONECT   29   42   27   30                                            
CONECT   30   29   35   31   66                                       
CONECT   31   30   32   67   68                                       
CONECT   32   31   34   33   69                                       
CONECT   33   32   70   71   72                                       
CONECT   34   32   73   74   75                                       
CONECT   35   37   30   36   36                                       
CONECT   36   35   35                                                 
CONECT   37   41   38   35                                            
CONECT   38   39   37   76   77                                       
CONECT   39   40   38   78   79                                       
CONECT   40   39   41   80   81                                       
CONECT   41   40   42   37   82                                       
CONECT   42   23   41   43   29                                       
CONECT   43   42   83                                                 
CONECT   44    3                                                      
CONECT   45    4                                                      
CONECT   46    4                                                      
CONECT   47    6                                                      
CONECT   48    6                                                      
CONECT   49    6                                                      
CONECT   50    7                                                      
CONECT   51   10                                                      
CONECT   52   11                                                      
CONECT   53   12                                                      
CONECT   54   16                                                      
CONECT   55   16                                                      
CONECT   56   17                                                      
CONECT   57   19                                                      
CONECT   58   21                                                      
CONECT   59   24                                                      
CONECT   60   25                                                      
CONECT   61   25                                                      
CONECT   62   25                                                      
CONECT   63   26                                                      
CONECT   64   26                                                      
CONECT   65   26                                                      
CONECT   66   30                                                      
CONECT   67   31                                                      
CONECT   68   31                                                      
CONECT   69   32                                                      
CONECT   70   33                                                      
CONECT   71   33                                                      
CONECT   72   33                                                      
CONECT   73   34                                                      
CONECT   74   34                                                      
CONECT   75   34                                                      
CONECT   76   38                                                      
CONECT   77   38                                                      
CONECT   78   39                                                      
CONECT   79   39                                                      
CONECT   80   40                                                      
CONECT   81   40                                                      
CONECT   82   41                                                      
CONECT   83   43                                                      
MASTER        0    0    0    0    0    0    0    0   83    0   83    0
END
