COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       5.616   2.891  -4.233  1.00  0.00           C  
HETATM    2  O   UNL     1       4.442   2.240  -3.680  1.00  0.00           O  
HETATM    3  C   UNL     1       4.165   2.478  -2.384  1.00  0.00           C  
HETATM    4  O   UNL     1       4.884   3.211  -1.733  1.00  0.00           O  
HETATM    5  N   UNL     1       3.090   1.904  -1.808  1.00  0.00           N  
HETATM    6  C   UNL     1       2.788   2.164  -0.398  1.00  0.00           C  
HETATM    7  C   UNL     1       1.712   3.247  -0.298  1.00  0.00           C  
HETATM    8  C   UNL     1       0.442   2.772  -1.006  1.00  0.00           C  
HETATM    9  C   UNL     1       1.403   3.523   1.175  1.00  0.00           C  
HETATM   10  C   UNL     1       2.217   4.530  -0.962  1.00  0.00           C  
HETATM   11  C   UNL     1       2.288   0.898   0.249  1.00  0.00           C  
HETATM   12  O   UNL     1       1.956  -0.045  -0.438  1.00  0.00           O  
HETATM   13  N   UNL     1       2.210   0.813   1.592  1.00  0.00           N  
HETATM   14  N   UNL     1       1.868  -0.370   2.184  1.00  0.00           N  
HETATM   15  C   UNL     1       2.945  -0.851   3.059  1.00  0.00           C  
HETATM   16  C   UNL     1       4.160  -1.178   2.228  1.00  0.00           C  
HETATM   17  C   UNL     1       5.110  -0.205   1.980  1.00  0.00           C  
HETATM   18  C   UNL     1       6.224  -0.504   1.219  1.00  0.00           C  
HETATM   19  C   UNL     1       6.387  -1.777   0.703  1.00  0.00           C  
HETATM   20 BR   UNL     1       7.911  -2.188  -0.339  1.00  0.00          Br  
HETATM   21  C   UNL     1       5.436  -2.751   0.951  1.00  0.00           C  
HETATM   22  C   UNL     1       4.326  -2.452   1.718  1.00  0.00           C  
HETATM   23  C   UNL     1       0.606  -0.243   2.924  1.00  0.00           C  
HETATM   24  C   UNL     1      -0.543  -0.019   1.938  1.00  0.00           C  
HETATM   25  C   UNL     1      -0.739  -1.276   1.089  1.00  0.00           C  
HETATM   26  C   UNL     1      -1.853  -1.032   0.064  1.00  0.00           C  
HETATM   27  C   UNL     1      -2.123  -2.327  -0.702  1.00  0.00           C  
HETATM   28  O   UNL     1      -1.436  -0.012  -0.844  1.00  0.00           O  
HETATM   29  C   UNL     1      -3.097  -0.594   0.790  1.00  0.00           C  
HETATM   30  O   UNL     1      -3.681  -1.375   1.514  1.00  0.00           O  
HETATM   31  N   UNL     1      -3.550   0.690   0.638  1.00  0.00           N  
HETATM   32  C   UNL     1      -4.799   0.997   1.386  1.00  0.00           C  
HETATM   33  C   UNL     1      -4.697   2.389   2.014  1.00  0.00           C  
HETATM   34  C   UNL     1      -4.341   3.412   0.933  1.00  0.00           C  
HETATM   35  C   UNL     1      -6.040   2.762   2.647  1.00  0.00           C  
HETATM   36  C   UNL     1      -3.610   2.385   3.091  1.00  0.00           C  
HETATM   37  C   UNL     1      -5.942   0.961   0.402  1.00  0.00           C  
HETATM   38  O   UNL     1      -6.278   1.965  -0.188  1.00  0.00           O  
HETATM   39  N   UNL     1      -6.592  -0.220   0.187  1.00  0.00           N  
HETATM   40  C   UNL     1      -7.715  -0.175  -0.776  1.00  0.00           C  
HETATM   41  C   UNL     1      -8.569  -1.403  -0.613  1.00  0.00           C  
HETATM   42  C   UNL     1      -8.501  -2.391  -1.470  1.00  0.00           C  
HETATM   43  C   UNL     1      -7.567  -2.333  -2.651  1.00  0.00           C  
HETATM   44  C   UNL     1      -6.144  -2.339  -2.151  1.00  0.00           C  
HETATM   45  C   UNL     1      -5.200  -1.530  -2.751  1.00  0.00           C  
HETATM   46  C   UNL     1      -3.895  -1.522  -2.287  1.00  0.00           C  
HETATM   47  C   UNL     1      -3.536  -2.328  -1.224  1.00  0.00           C  
HETATM   48  C   UNL     1      -4.479  -3.144  -0.626  1.00  0.00           C  
HETATM   49  C   UNL     1      -5.781  -3.152  -1.093  1.00  0.00           C  
HETATM   50  H   UNL     1       5.724   2.615  -5.282  1.00  0.00           H  
HETATM   51  H   UNL     1       5.503   3.973  -4.152  1.00  0.00           H  
HETATM   52  H   UNL     1       6.501   2.576  -3.681  1.00  0.00           H  
HETATM   53  H   UNL     1       2.516   1.319  -2.327  1.00  0.00           H  
HETATM   54  H   UNL     1       3.691   2.500   0.111  1.00  0.00           H  
HETATM   55  H   UNL     1       0.126   1.818  -0.584  1.00  0.00           H  
HETATM   56  H   UNL     1      -0.348   3.510  -0.867  1.00  0.00           H  
HETATM   57  H   UNL     1       0.643   2.650  -2.070  1.00  0.00           H  
HETATM   58  H   UNL     1       2.314   3.834   1.686  1.00  0.00           H  
HETATM   59  H   UNL     1       0.658   4.316   1.247  1.00  0.00           H  
HETATM   60  H   UNL     1       1.016   2.617   1.641  1.00  0.00           H  
HETATM   61  H   UNL     1       2.438   4.333  -2.011  1.00  0.00           H  
HETATM   62  H   UNL     1       1.451   5.302  -0.890  1.00  0.00           H  
HETATM   63  H   UNL     1       3.122   4.868  -0.458  1.00  0.00           H  
HETATM   64  H   UNL     1       2.397   1.592   2.139  1.00  0.00           H  
HETATM   65  H   UNL     1       3.199  -0.078   3.783  1.00  0.00           H  
HETATM   66  H   UNL     1       2.614  -1.747   3.584  1.00  0.00           H  
HETATM   67  H   UNL     1       0.424  -1.155   3.492  1.00  0.00           H  
HETATM   68  H   UNL     1       0.669   0.604   3.607  1.00  0.00           H  
HETATM   69  H   UNL     1       4.982   0.789   2.382  1.00  0.00           H  
HETATM   70  H   UNL     1       3.585  -3.213   1.915  1.00  0.00           H  
HETATM   71  H   UNL     1       6.966   0.256   1.025  1.00  0.00           H  
HETATM   72  H   UNL     1       5.563  -3.745   0.549  1.00  0.00           H  
HETATM   73  H   UNL     1      -1.458   0.194   2.490  1.00  0.00           H  
HETATM   74  H   UNL     1      -0.305   0.824   1.289  1.00  0.00           H  
HETATM   75  H   UNL     1       0.189  -1.512   0.568  1.00  0.00           H  
HETATM   76  H   UNL     1      -1.015  -2.111   1.734  1.00  0.00           H  
HETATM   77  H   UNL     1      -2.089   0.199  -1.524  1.00  0.00           H  
HETATM   78  H   UNL     1      -1.420  -2.405  -1.531  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.985  -3.181  -0.037  1.00  0.00           H  
HETATM   80  H   UNL     1      -3.100   1.351   0.083  1.00  0.00           H  
HETATM   81  H   UNL     1      -4.961   0.255   2.170  1.00  0.00           H  
HETATM   82  H   UNL     1      -5.182   3.524   0.248  1.00  0.00           H  
HETATM   83  H   UNL     1      -4.122   4.372   1.400  1.00  0.00           H  
HETATM   84  H   UNL     1      -3.466   3.068   0.382  1.00  0.00           H  
HETATM   85  H   UNL     1      -6.293   2.034   3.417  1.00  0.00           H  
HETATM   86  H   UNL     1      -5.968   3.754   3.094  1.00  0.00           H  
HETATM   87  H   UNL     1      -6.814   2.765   1.880  1.00  0.00           H  
HETATM   88  H   UNL     1      -2.671   2.042   2.657  1.00  0.00           H  
HETATM   89  H   UNL     1      -3.482   3.395   3.481  1.00  0.00           H  
HETATM   90  H   UNL     1      -3.902   1.717   3.900  1.00  0.00           H  
HETATM   91  H   UNL     1      -6.336  -1.042   0.642  1.00  0.00           H  
HETATM   92  H   UNL     1      -8.324   0.712  -0.575  1.00  0.00           H  
HETATM   93  H   UNL     1      -7.326  -0.115  -1.792  1.00  0.00           H  
HETATM   94  H   UNL     1      -9.247  -1.477   0.232  1.00  0.00           H  
HETATM   95  H   UNL     1      -9.134  -3.262  -1.332  1.00  0.00           H  
HETATM   96  H   UNL     1      -7.728  -3.205  -3.287  1.00  0.00           H  
HETATM   97  H   UNL     1      -7.752  -1.428  -3.227  1.00  0.00           H  
HETATM   98  H   UNL     1      -5.471  -0.895  -3.580  1.00  0.00           H  
HETATM   99  H   UNL     1      -6.519  -3.790  -0.632  1.00  0.00           H  
HETATM  100  H   UNL     1      -3.157  -0.896  -2.763  1.00  0.00           H  
HETATM  101  H   UNL     1      -4.200  -3.779   0.200  1.00  0.00           H  
CONECT    1    2   50   51   52                                       
CONECT    2    1    3                                                 
CONECT    3    2    4    4    5                                       
CONECT    4    3    3                                                 
CONECT    5    3    6   53                                            
CONECT    6    5    7   11   54                                       
CONECT    7    6    8    9   10                                       
CONECT    8    7   55   56   57                                       
CONECT    9    7   58   59   60                                       
CONECT   10    7   61   62   63                                       
CONECT   11    6   12   12   13                                       
CONECT   12   11   11                                                 
CONECT   13   11   14   64                                            
CONECT   14   13   15   23                                            
CONECT   15   14   16   65   66                                       
CONECT   16   15   17   22   22                                       
CONECT   17   16   18   18   69                                       
CONECT   18   17   17   19   71                                       
CONECT   19   18   20   21   21                                       
CONECT   20   19                                                      
CONECT   21   19   19   22   72                                       
CONECT   22   16   16   21   70                                       
CONECT   23   14   24   67   68                                       
CONECT   24   23   25   73   74                                       
CONECT   25   24   26   75   76                                       
CONECT   26   25   28   29   27                                       
CONECT   27   26   47   78   79                                       
CONECT   28   26   77                                                 
CONECT   29   26   30   30   31                                       
CONECT   30   29   29                                                 
CONECT   31   29   32   80                                            
CONECT   32   31   33   37   81                                       
CONECT   33   32   34   35   36                                       
CONECT   34   33   82   83   84                                       
CONECT   35   33   85   86   87                                       
CONECT   36   33   88   89   90                                       
CONECT   37   32   38   38   39                                       
CONECT   38   37   37                                                 
CONECT   39   37   40   91                                            
CONECT   40   39   41   92   93                                       
CONECT   41   40   42   42   94                                       
CONECT   42   41   41   43   95                                       
CONECT   43   42   44   96   97                                       
CONECT   44   43   45   49   49                                       
CONECT   45   44   46   46   98                                       
CONECT   46   45   45   47  100                                       
CONECT   47   27   46   48   48                                       
CONECT   48   47   47   49  101                                       
CONECT   49   44   44   48   99                                       
CONECT   50    1                                                      
CONECT   51    1                                                      
CONECT   52    1                                                      
CONECT   53    5                                                      
CONECT   54    6                                                      
CONECT   55    8                                                      
CONECT   56    8                                                      
CONECT   57    8                                                      
CONECT   58    9                                                      
CONECT   59    9                                                      
CONECT   60    9                                                      
CONECT   61   10                                                      
CONECT   62   10                                                      
CONECT   63   10                                                      
CONECT   64   13                                                      
CONECT   65   15                                                      
CONECT   66   15                                                      
CONECT   67   23                                                      
CONECT   68   23                                                      
CONECT   69   17                                                      
CONECT   70   22                                                      
CONECT   71   18                                                      
CONECT   72   21                                                      
CONECT   73   24                                                      
CONECT   74   24                                                      
CONECT   75   25                                                      
CONECT   76   25                                                      
CONECT   77   28                                                      
CONECT   78   27                                                      
CONECT   79   27                                                      
CONECT   80   31                                                      
CONECT   81   32                                                      
CONECT   82   34                                                      
CONECT   83   34                                                      
CONECT   84   34                                                      
CONECT   85   35                                                      
CONECT   86   35                                                      
CONECT   87   35                                                      
CONECT   88   36                                                      
CONECT   89   36                                                      
CONECT   90   36                                                      
CONECT   91   39                                                      
CONECT   92   40                                                      
CONECT   93   40                                                      
CONECT   94   41                                                      
CONECT   95   42                                                      
CONECT   96   43                                                      
CONECT   97   43                                                      
CONECT   98   45                                                      
CONECT   99   49                                                      
CONECT  100   46                                                      
CONECT  101   48                                                      
MASTER        0    0    0    0    0    0    0    0  101    0  101    0
END
