COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1 BR   UNL     1      -8.827   1.324  -1.044  1.00  0.00          Br  
HETATM    2  C   UNL     1       2.530   0.888   0.008  1.00  0.00           C  
HETATM    3  N   UNL     1       4.930   0.389   0.337  1.00  0.00           N  
HETATM    4  O   UNL     1       2.301  -0.477   0.363  1.00  0.00           O  
HETATM    5  C   UNL     1       3.927   1.285   0.412  1.00  0.00           C  
HETATM    6  N   UNL     1      -2.274   1.865   0.672  1.00  0.00           N  
HETATM    7  O   UNL     1       4.147   2.411   0.806  1.00  0.00           O  
HETATM    8  C   UNL     1       6.288   0.775   0.730  1.00  0.00           C  
HETATM    9  N   UNL     1      -2.520   0.625   1.186  1.00  0.00           N  
HETATM   10  O   UNL     1      -2.707  -0.258  -0.840  1.00  0.00           O  
HETATM   11  C   UNL     1       6.448   0.607   2.243  1.00  0.00           C  
HETATM   12  N   UNL     1      -3.919  -2.507  -0.077  1.00  0.00           N  
HETATM   13  O   UNL     1      -4.946  -3.701   1.489  1.00  0.00           O  
HETATM   14  C   UNL     1       6.273  -0.867   2.613  1.00  0.00           C  
HETATM   15  N   UNL     1       8.538   0.343  -0.203  1.00  0.00           N  
HETATM   16  O   UNL     1      -5.470  -4.165  -0.617  1.00  0.00           O  
HETATM   17  C   UNL     1       7.842   1.077   2.663  1.00  0.00           C  
HETATM   18  O   UNL     1       6.961  -1.211  -0.354  1.00  0.00           O  
HETATM   19  C   UNL     1       1.518   1.779   0.730  1.00  0.00           C  
HETATM   20  C   UNL     1       0.100   1.380   0.315  1.00  0.00           C  
HETATM   21  C   UNL     1      -0.910   2.307   0.994  1.00  0.00           C  
HETATM   22  C   UNL     1      -3.268   2.839   1.144  1.00  0.00           C  
HETATM   23  C   UNL     1      -4.627   2.468   0.609  1.00  0.00           C  
HETATM   24  C   UNL     1      -2.784  -0.407   0.361  1.00  0.00           C  
HETATM   25  C   UNL     1      -3.174  -1.747   0.930  1.00  0.00           C  
HETATM   26  C   UNL     1      -1.913  -2.521   1.322  1.00  0.00           C  
HETATM   27  C   UNL     1      -1.021  -2.700   0.092  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.151  -1.743   2.396  1.00  0.00           C  
HETATM   29  C   UNL     1      -2.308  -3.894   1.870  1.00  0.00           C  
HETATM   30  C   UNL     1      -4.784  -3.467   0.308  1.00  0.00           C  
HETATM   31  C   UNL     1      -6.384  -5.183  -0.131  1.00  0.00           C  
HETATM   32  C   UNL     1      -5.449   1.625   1.334  1.00  0.00           C  
HETATM   33  C   UNL     1      -6.695   1.285   0.844  1.00  0.00           C  
HETATM   34  C   UNL     1      -7.121   1.789  -0.372  1.00  0.00           C  
HETATM   35  C   UNL     1      -6.299   2.632  -1.097  1.00  0.00           C  
HETATM   36  C   UNL     1      -5.054   2.976  -0.604  1.00  0.00           C  
HETATM   37  C   UNL     1       2.370   1.056  -1.504  1.00  0.00           C  
HETATM   38  C   UNL     1       3.384   0.198  -2.215  1.00  0.00           C  
HETATM   39  C   UNL     1       3.119  -1.140  -2.444  1.00  0.00           C  
HETATM   40  C   UNL     1       4.049  -1.927  -3.096  1.00  0.00           C  
HETATM   41  C   UNL     1       5.245  -1.378  -3.520  1.00  0.00           C  
HETATM   42  C   UNL     1       5.510  -0.040  -3.291  1.00  0.00           C  
HETATM   43  C   UNL     1       4.578   0.748  -2.643  1.00  0.00           C  
HETATM   44  C   UNL     1      11.898  -0.346  -0.702  1.00  0.00           C  
HETATM   45  C   UNL     1       7.285  -0.103   0.019  1.00  0.00           C  
HETATM   46  C   UNL     1       5.389   1.443   2.963  1.00  0.00           C  
HETATM   47  C   UNL     1      10.797   0.252  -1.084  1.00  0.00           C  
HETATM   48  C   UNL     1       9.476  -0.467  -0.984  1.00  0.00           C  
HETATM   49  H   UNL     1       4.754  -0.512   0.022  1.00  0.00           H  
HETATM   50  H   UNL     1       2.386  -0.657   1.309  1.00  0.00           H  
HETATM   51  H   UNL     1       6.463   1.816   0.460  1.00  0.00           H  
HETATM   52  H   UNL     1      -2.506   0.486   2.147  1.00  0.00           H  
HETATM   53  H   UNL     1      -3.791  -2.319  -1.020  1.00  0.00           H  
HETATM   54  H   UNL     1       7.028  -1.463   2.100  1.00  0.00           H  
HETATM   55  H   UNL     1       6.387  -0.987   3.691  1.00  0.00           H  
HETATM   56  H   UNL     1       5.280  -1.202   2.314  1.00  0.00           H  
HETATM   57  H   UNL     1       8.818   1.200   0.155  1.00  0.00           H  
HETATM   58  H   UNL     1       7.960   2.132   2.415  1.00  0.00           H  
HETATM   59  H   UNL     1       7.962   0.941   3.738  1.00  0.00           H  
HETATM   60  H   UNL     1       8.597   0.493   2.136  1.00  0.00           H  
HETATM   61  H   UNL     1       1.629   1.657   1.807  1.00  0.00           H  
HETATM   62  H   UNL     1       1.694   2.821   0.463  1.00  0.00           H  
HETATM   63  H   UNL     1       0.001   1.464  -0.767  1.00  0.00           H  
HETATM   64  H   UNL     1      -0.091   0.351   0.618  1.00  0.00           H  
HETATM   65  H   UNL     1      -0.765   3.327   0.636  1.00  0.00           H  
HETATM   66  H   UNL     1      -0.764   2.277   2.073  1.00  0.00           H  
HETATM   67  H   UNL     1      -3.292   2.833   2.234  1.00  0.00           H  
HETATM   68  H   UNL     1      -2.998   3.834   0.791  1.00  0.00           H  
HETATM   69  H   UNL     1      -3.799  -1.600   1.811  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.740  -1.722  -0.299  1.00  0.00           H  
HETATM   71  H   UNL     1      -0.123  -3.251   0.372  1.00  0.00           H  
HETATM   72  H   UNL     1      -1.564  -3.255  -0.673  1.00  0.00           H  
HETATM   73  H   UNL     1      -1.807  -1.558   3.246  1.00  0.00           H  
HETATM   74  H   UNL     1      -0.288  -2.324   2.723  1.00  0.00           H  
HETATM   75  H   UNL     1      -0.813  -0.791   1.985  1.00  0.00           H  
HETATM   76  H   UNL     1      -2.851  -4.448   1.105  1.00  0.00           H  
HETATM   77  H   UNL     1      -1.410  -4.445   2.150  1.00  0.00           H  
HETATM   78  H   UNL     1      -2.943  -3.766   2.747  1.00  0.00           H  
HETATM   79  H   UNL     1      -7.138  -4.720   0.505  1.00  0.00           H  
HETATM   80  H   UNL     1      -6.870  -5.668  -0.977  1.00  0.00           H  
HETATM   81  H   UNL     1      -5.829  -5.924   0.444  1.00  0.00           H  
HETATM   82  H   UNL     1      -5.116   1.231   2.283  1.00  0.00           H  
HETATM   83  H   UNL     1      -7.337   0.626   1.410  1.00  0.00           H  
HETATM   84  H   UNL     1      -6.631   3.026  -2.047  1.00  0.00           H  
HETATM   85  H   UNL     1      -4.414   3.638  -1.168  1.00  0.00           H  
HETATM   86  H   UNL     1       1.366   0.752  -1.799  1.00  0.00           H  
HETATM   87  H   UNL     1       2.527   2.101  -1.773  1.00  0.00           H  
HETATM   88  H   UNL     1       2.185  -1.569  -2.114  1.00  0.00           H  
HETATM   89  H   UNL     1       3.842  -2.972  -3.275  1.00  0.00           H  
HETATM   90  H   UNL     1       5.972  -1.993  -4.028  1.00  0.00           H  
HETATM   91  H   UNL     1       6.444   0.389  -3.622  1.00  0.00           H  
HETATM   92  H   UNL     1       4.784   1.794  -2.468  1.00  0.00           H  
HETATM   93  H   UNL     1      12.845   0.169  -0.773  1.00  0.00           H  
HETATM   94  H   UNL     1      11.860  -1.354  -0.315  1.00  0.00           H  
HETATM   95  H   UNL     1       4.396   1.108   2.664  1.00  0.00           H  
HETATM   96  H   UNL     1       5.503   1.323   4.041  1.00  0.00           H  
HETATM   97  H   UNL     1       5.513   2.493   2.699  1.00  0.00           H  
HETATM   98  H   UNL     1      10.836   1.259  -1.471  1.00  0.00           H  
HETATM   99  H   UNL     1       9.622  -1.429  -0.493  1.00  0.00           H  
HETATM  100  H   UNL     1       9.073  -0.627  -1.984  1.00  0.00           H  
CONECT    1   34                                                      
CONECT    2    4    5   19   37                                       
CONECT    3    5    8   49                                            
CONECT    4    2   50                                                 
CONECT    5    2    3    7    7                                       
CONECT    6    9   21   22                                            
CONECT    7    5    5                                                 
CONECT    8    3   11   45   51                                       
CONECT    9    6   24   52                                            
CONECT   10   24   24                                                 
CONECT   11    8   14   17   46                                       
CONECT   12   25   30   53                                            
CONECT   13   30   30                                                 
CONECT   14   11   54   55   56                                       
CONECT   15   45   48   57                                            
CONECT   16   30   31                                                 
CONECT   17   11   58   59   60                                       
CONECT   18   45   45                                                 
CONECT   19    2   20   61   62                                       
CONECT   20   19   21   63   64                                       
CONECT   21    6   20   65   66                                       
CONECT   22    6   23   67   68                                       
CONECT   23   22   32   32   36                                       
CONECT   24    9   10   10   25                                       
CONECT   25   12   24   26   69                                       
CONECT   26   25   27   28   29                                       
CONECT   27   26   70   71   72                                       
CONECT   28   26   73   74   75                                       
CONECT   29   26   76   77   78                                       
CONECT   30   12   13   13   16                                       
CONECT   31   16   79   80   81                                       
CONECT   32   23   23   33   82                                       
CONECT   33   32   34   34   83                                       
CONECT   34    1   33   33   35                                       
CONECT   35   34   36   36   84                                       
CONECT   36   23   35   35   85                                       
CONECT   37    2   38   86   87                                       
CONECT   38   37   39   39   43                                       
CONECT   39   38   38   40   88                                       
CONECT   40   39   41   41   89                                       
CONECT   41   40   40   42   90                                       
CONECT   42   41   43   43   91                                       
CONECT   43   38   42   42   92                                       
CONECT   44   47   47   93   94                                       
CONECT   45    8   15   18   18                                       
CONECT   46   11   95   96   97                                       
CONECT   47   44   44   48   98                                       
CONECT   48   15   47   99  100                                       
CONECT   49    3                                                      
CONECT   50    4                                                      
CONECT   51    8                                                      
CONECT   52    9                                                      
CONECT   53   12                                                      
CONECT   54   14                                                      
CONECT   55   14                                                      
CONECT   56   14                                                      
CONECT   57   15                                                      
CONECT   58   17                                                      
CONECT   59   17                                                      
CONECT   60   17                                                      
CONECT   61   19                                                      
CONECT   62   19                                                      
CONECT   63   20                                                      
CONECT   64   20                                                      
CONECT   65   21                                                      
CONECT   66   21                                                      
CONECT   67   22                                                      
CONECT   68   22                                                      
CONECT   69   25                                                      
CONECT   70   27                                                      
CONECT   71   27                                                      
CONECT   72   27                                                      
CONECT   73   28                                                      
CONECT   74   28                                                      
CONECT   75   28                                                      
CONECT   76   29                                                      
CONECT   77   29                                                      
CONECT   78   29                                                      
CONECT   79   31                                                      
CONECT   80   31                                                      
CONECT   81   31                                                      
CONECT   82   32                                                      
CONECT   83   33                                                      
CONECT   84   35                                                      
CONECT   85   36                                                      
CONECT   86   37                                                      
CONECT   87   37                                                      
CONECT   88   39                                                      
CONECT   89   40                                                      
CONECT   90   41                                                      
CONECT   91   42                                                      
CONECT   92   43                                                      
CONECT   93   44                                                      
CONECT   94   44                                                      
CONECT   95   46                                                      
CONECT   96   46                                                      
CONECT   97   46                                                      
CONECT   98   47                                                      
CONECT   99   48                                                      
CONECT  100   48                                                      
MASTER        0    0    0    0    0    0    0    0  100    0  100    0
END
