COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -6.547   1.068  -1.754  1.00  0.00           C  
HETATM    2  C   UNL     1      -5.954   0.781  -0.399  1.00  0.00           C  
HETATM    3  C   UNL     1      -7.754   0.362  -2.189  1.00  0.00           C  
HETATM    4  O   UNL     1      -6.025   1.884  -2.485  1.00  0.00           O  
HETATM    5  N   UNL     1      -4.593   1.319  -0.337  1.00  0.00           N  
HETATM    6  C   UNL     1      -6.813   1.439   0.683  1.00  0.00           C  
HETATM    7  C   UNL     1      -6.283   1.045   2.064  1.00  0.00           C  
HETATM    8  C   UNL     1      -7.142   1.704   3.146  1.00  0.00           C  
HETATM    9  N   UNL     1      -6.634   1.326   4.471  1.00  0.00           N  
HETATM   10  C   UNL     1      -7.497   1.987   5.459  1.00  0.00           C  
HETATM   11  N   UNL     1      -8.787   1.287   5.529  1.00  0.00           N  
HETATM   12  N   UNL     1      -6.849   1.953   6.777  1.00  0.00           N  
HETATM   13  N   UNL     1      -8.467  -0.561  -1.551  1.00  0.00           N  
HETATM   14  C   UNL     1      -9.526  -1.071  -2.115  1.00  0.00           C  
HETATM   15  C   UNL     1      -9.892  -0.663  -3.366  1.00  0.00           C  
HETATM   16  S   UNL     1      -8.657   0.505  -3.724  1.00  0.00           S  
HETATM   17  N   UNL     1      -1.184   0.113  -0.951  1.00  0.00           N  
HETATM   18  C   UNL     1      -2.175   1.187  -0.841  1.00  0.00           C  
HETATM   19  C   UNL     1      -3.559   0.591  -0.801  1.00  0.00           C  
HETATM   20  O   UNL     1      -3.741  -0.545  -1.187  1.00  0.00           O  
HETATM   21  C   UNL     1      -2.055   2.117  -2.050  1.00  0.00           C  
HETATM   22  C   UNL     1      -0.673   2.772  -2.054  1.00  0.00           C  
HETATM   23  C   UNL     1      -2.241   1.309  -3.336  1.00  0.00           C  
HETATM   24  N   UNL     1       2.374  -0.333  -0.081  1.00  0.00           N  
HETATM   25  C   UNL     1       1.094  -0.793  -0.624  1.00  0.00           C  
HETATM   26  C   UNL     1       0.075   0.311  -0.511  1.00  0.00           C  
HETATM   27  O   UNL     1       0.387   1.377  -0.025  1.00  0.00           O  
HETATM   28  C   UNL     1       0.614  -2.013   0.164  1.00  0.00           C  
HETATM   29  C   UNL     1       1.586  -3.175  -0.052  1.00  0.00           C  
HETATM   30  C   UNL     1       1.106  -4.395   0.737  1.00  0.00           C  
HETATM   31  N   UNL     1       2.037  -5.507   0.530  1.00  0.00           N  
HETATM   32  C   UNL     1       1.815  -6.693   1.131  1.00  0.00           C  
HETATM   33  N   UNL     1       2.671  -7.716   0.941  1.00  0.00           N  
HETATM   34  O   UNL     1       0.842  -6.839   1.845  1.00  0.00           O  
HETATM   35  C   UNL     1       3.525  -0.895  -0.500  1.00  0.00           C  
HETATM   36  O   UNL     1       3.501  -1.784  -1.329  1.00  0.00           O  
HETATM   37  N   UNL     1       4.703  -0.472   0.000  1.00  0.00           N  
HETATM   38  C   UNL     1       5.954  -1.083  -0.455  1.00  0.00           C  
HETATM   39  C   UNL     1       7.088  -0.108  -0.267  1.00  0.00           C  
HETATM   40  C   UNL     1       7.139   0.682   0.867  1.00  0.00           C  
HETATM   41  C   UNL     1       8.181   1.573   1.042  1.00  0.00           C  
HETATM   42  C   UNL     1       9.167   1.682   0.078  1.00  0.00           C  
HETATM   43  C   UNL     1       9.112   0.897  -1.059  1.00  0.00           C  
HETATM   44  C   UNL     1       8.072   0.002  -1.231  1.00  0.00           C  
HETATM   45 BR   UNL     1      10.588   2.907   0.313  1.00  0.00          Br  
HETATM   46  C   UNL     1       6.230  -2.348   0.360  1.00  0.00           C  
HETATM   47  H   UNL     1      -5.927  -0.296  -0.235  1.00  0.00           H  
HETATM   48  H   UNL     1      -4.437   2.200   0.037  1.00  0.00           H  
HETATM   49  H   UNL     1      -6.768   2.523   0.573  1.00  0.00           H  
HETATM   50  H   UNL     1      -7.845   1.105   0.581  1.00  0.00           H  
HETATM   51  H   UNL     1      -6.328  -0.038   2.174  1.00  0.00           H  
HETATM   52  H   UNL     1      -5.251   1.379   2.166  1.00  0.00           H  
HETATM   53  H   UNL     1      -7.098   2.787   3.035  1.00  0.00           H  
HETATM   54  H   UNL     1      -8.174   1.370   3.044  1.00  0.00           H  
HETATM   55  H   UNL     1      -6.789   0.333   4.569  1.00  0.00           H  
HETATM   56  H   UNL     1      -7.661   3.023   5.161  1.00  0.00           H  
HETATM   57  H   UNL     1      -8.586   0.338   5.806  1.00  0.00           H  
HETATM   58  H   UNL     1      -9.304   1.707   6.286  1.00  0.00           H  
HETATM   59  H   UNL     1      -6.024   2.529   6.709  1.00  0.00           H  
HETATM   60  H   UNL     1      -7.474   2.416   7.419  1.00  0.00           H  
HETATM   61  H   UNL     1     -10.110  -1.817  -1.596  1.00  0.00           H  
HETATM   62  H   UNL     1     -10.728  -0.982  -3.972  1.00  0.00           H  
HETATM   63  H   UNL     1      -1.434  -0.739  -1.340  1.00  0.00           H  
HETATM   64  H   UNL     1      -1.997   1.753   0.073  1.00  0.00           H  
HETATM   65  H   UNL     1      -2.823   2.889  -1.991  1.00  0.00           H  
HETATM   66  H   UNL     1      -0.629   3.523  -2.842  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.493   3.247  -1.089  1.00  0.00           H  
HETATM   68  H   UNL     1       0.089   2.013  -2.233  1.00  0.00           H  
HETATM   69  H   UNL     1      -1.473   0.538  -3.394  1.00  0.00           H  
HETATM   70  H   UNL     1      -3.226   0.843  -3.333  1.00  0.00           H  
HETATM   71  H   UNL     1      -2.156   1.972  -4.197  1.00  0.00           H  
HETATM   72  H   UNL     1       2.394   0.376   0.581  1.00  0.00           H  
HETATM   73  H   UNL     1       1.221  -1.065  -1.672  1.00  0.00           H  
HETATM   74  H   UNL     1       0.573  -1.767   1.225  1.00  0.00           H  
HETATM   75  H   UNL     1      -0.379  -2.302  -0.181  1.00  0.00           H  
HETATM   76  H   UNL     1       1.628  -3.421  -1.113  1.00  0.00           H  
HETATM   77  H   UNL     1       2.579  -2.887   0.294  1.00  0.00           H  
HETATM   78  H   UNL     1       1.065  -4.148   1.798  1.00  0.00           H  
HETATM   79  H   UNL     1       0.114  -4.683   0.392  1.00  0.00           H  
HETATM   80  H   UNL     1       2.814  -5.390  -0.039  1.00  0.00           H  
HETATM   81  H   UNL     1       3.448  -7.599   0.372  1.00  0.00           H  
HETATM   82  H   UNL     1       2.511  -8.569   1.374  1.00  0.00           H  
HETATM   83  H   UNL     1       4.723   0.237   0.662  1.00  0.00           H  
HETATM   84  H   UNL     1       5.869  -1.342  -1.511  1.00  0.00           H  
HETATM   85  H   UNL     1       6.369   0.596   1.619  1.00  0.00           H  
HETATM   86  H   UNL     1       8.224   2.186   1.930  1.00  0.00           H  
HETATM   87  H   UNL     1       9.881   0.982  -1.812  1.00  0.00           H  
HETATM   88  H   UNL     1       8.030  -0.612  -2.119  1.00  0.00           H  
HETATM   89  H   UNL     1       6.316  -2.089   1.415  1.00  0.00           H  
HETATM   90  H   UNL     1       5.411  -3.054   0.224  1.00  0.00           H  
HETATM   91  H   UNL     1       7.161  -2.803   0.021  1.00  0.00           H  
CONECT    1    2    3    4    4                                       
CONECT    2    1    5    6   47                                       
CONECT    3    1   13   13   16                                       
CONECT    4    1    1                                                 
CONECT    5    2   19   48                                            
CONECT    6    2    7   49   50                                       
CONECT    7    6    8   51   52                                       
CONECT    8    7    9   53   54                                       
CONECT    9    8   10   55                                            
CONECT   10    9   11   12   56                                       
CONECT   11   10   57   58                                            
CONECT   12   10   59   60                                            
CONECT   13    3    3   14                                            
CONECT   14   13   15   15   61                                       
CONECT   15   14   14   16   62                                       
CONECT   16    3   15                                                 
CONECT   17   18   26   63                                            
CONECT   18   17   19   21   64                                       
CONECT   19    5   18   20   20                                       
CONECT   20   19   19                                                 
CONECT   21   18   22   23   65                                       
CONECT   22   21   66   67   68                                       
CONECT   23   21   69   70   71                                       
CONECT   24   25   35   72                                            
CONECT   25   24   26   28   73                                       
CONECT   26   17   25   27   27                                       
CONECT   27   26   26                                                 
CONECT   28   25   29   74   75                                       
CONECT   29   28   30   76   77                                       
CONECT   30   29   31   78   79                                       
CONECT   31   30   32   80                                            
CONECT   32   31   33   34   34                                       
CONECT   33   32   81   82                                            
CONECT   34   32   32                                                 
CONECT   35   24   36   36   37                                       
CONECT   36   35   35                                                 
CONECT   37   35   38   83                                            
CONECT   38   37   39   46   84                                       
CONECT   39   38   40   44   44                                       
CONECT   40   39   41   41   85                                       
CONECT   41   40   40   42   86                                       
CONECT   42   41   43   43   45                                       
CONECT   43   42   42   44   87                                       
CONECT   44   39   39   43   88                                       
CONECT   45   42                                                      
CONECT   46   38   89   90   91                                       
CONECT   47    2                                                      
CONECT   48    5                                                      
CONECT   49    6                                                      
CONECT   50    6                                                      
CONECT   51    7                                                      
CONECT   52    7                                                      
CONECT   53    8                                                      
CONECT   54    8                                                      
CONECT   55    9                                                      
CONECT   56   10                                                      
CONECT   57   11                                                      
CONECT   58   11                                                      
CONECT   59   12                                                      
CONECT   60   12                                                      
CONECT   61   14                                                      
CONECT   62   15                                                      
CONECT   63   17                                                      
CONECT   64   18                                                      
CONECT   65   21                                                      
CONECT   66   22                                                      
CONECT   67   22                                                      
CONECT   68   22                                                      
CONECT   69   23                                                      
CONECT   70   23                                                      
CONECT   71   23                                                      
CONECT   72   24                                                      
CONECT   73   25                                                      
CONECT   74   28                                                      
CONECT   75   28                                                      
CONECT   76   29                                                      
CONECT   77   29                                                      
CONECT   78   30                                                      
CONECT   79   30                                                      
CONECT   80   31                                                      
CONECT   81   33                                                      
CONECT   82   33                                                      
CONECT   83   37                                                      
CONECT   84   38                                                      
CONECT   85   40                                                      
CONECT   86   41                                                      
CONECT   87   43                                                      
CONECT   88   44                                                      
CONECT   89   46                                                      
CONECT   90   46                                                      
CONECT   91   46                                                      
MASTER        0    0    0    0    0    0    0    0   91    0   91    0
END
