COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -2.493   0.137   3.080  1.00  0.00           C  
HETATM    2  N   UNL     1      -1.988  -0.070   1.870  1.00  0.00           N  
HETATM    3  C   UNL     1      -3.826   0.320   3.282  1.00  0.00           C  
HETATM    4  C   UNL     1      -2.735  -0.111   0.785  1.00  0.00           C  
HETATM    5  C   UNL     1      -4.691   0.296   2.172  1.00  0.00           C  
HETATM    6  C   UNL     1      -4.130   0.068   0.889  1.00  0.00           C  
HETATM    7  C   UNL     1      -6.312   0.213  -0.073  1.00  0.00           C  
HETATM    8  C   UNL     1      -4.970   0.034  -0.233  1.00  0.00           C  
HETATM    9  C   UNL     1      -6.862   0.441   1.188  1.00  0.00           C  
HETATM   10  C   UNL     1      -6.075   0.476   2.299  1.00  0.00           C  
HETATM   11 BR   UNL     1      -7.443   0.174  -1.588  1.00  0.00          Br  
HETATM   12  O   UNL     1      -2.165  -0.325  -0.425  1.00  0.00           O  
HETATM   13  C   UNL     1      -0.746  -0.497  -0.453  1.00  0.00           C  
HETATM   14  C   UNL     1      -0.151   0.005  -1.795  1.00  0.00           C  
HETATM   15  C   UNL     1       1.136  -0.835  -1.938  1.00  0.00           C  
HETATM   16  N   UNL     1       0.965  -2.039  -1.113  1.00  0.00           N  
HETATM   17  C   UNL     1      -0.370  -1.999  -0.488  1.00  0.00           C  
HETATM   18  C   UNL     1       2.322  -0.042  -1.453  1.00  0.00           C  
HETATM   19  O   UNL     1       2.770  -0.238  -0.343  1.00  0.00           O  
HETATM   20  N   UNL     1       2.885   0.886  -2.252  1.00  0.00           N  
HETATM   21  C   UNL     1       3.970   1.730  -1.745  1.00  0.00           C  
HETATM   22  C   UNL     1       5.375   1.126  -1.708  1.00  0.00           C  
HETATM   23  C   UNL     1       5.028   2.197  -2.746  1.00  0.00           C  
HETATM   24  C   UNL     1       6.275   1.528  -0.568  1.00  0.00           C  
HETATM   25  C   UNL     1       6.740   0.618   0.251  1.00  0.00           C  
HETATM   26  C   UNL     1       3.591   2.679  -0.638  1.00  0.00           C  
HETATM   27  O   UNL     1       4.448   3.330  -0.077  1.00  0.00           O  
HETATM   28  N   UNL     1       2.300   2.806  -0.270  1.00  0.00           N  
HETATM   29  S   UNL     1       1.898   3.755   1.026  1.00  0.00           S  
HETATM   30  O   UNL     1       0.486   3.629   1.127  1.00  0.00           O  
HETATM   31  O   UNL     1       2.750   3.303   2.069  1.00  0.00           O  
HETATM   32  C   UNL     1       2.352   5.435   0.515  1.00  0.00           C  
HETATM   33  C   UNL     1       3.600   6.053   1.149  1.00  0.00           C  
HETATM   34  C   UNL     1       2.211   6.551   1.552  1.00  0.00           C  
HETATM   35  C   UNL     1       1.877  -3.019  -0.954  1.00  0.00           C  
HETATM   36  O   UNL     1       2.947  -2.948  -1.520  1.00  0.00           O  
HETATM   37  C   UNL     1       1.566  -4.202  -0.075  1.00  0.00           C  
HETATM   38  N   UNL     1       2.710  -5.119  -0.067  1.00  0.00           N  
HETATM   39  C   UNL     1       0.333  -4.930  -0.614  1.00  0.00           C  
HETATM   40  C   UNL     1       2.902  -5.949   0.977  1.00  0.00           C  
HETATM   41  O   UNL     1       2.128  -5.937   1.911  1.00  0.00           O  
HETATM   42  C   UNL     1       4.077  -6.891   0.984  1.00  0.00           C  
HETATM   43  C   UNL     1       4.063  -7.715   2.274  1.00  0.00           C  
HETATM   44  H   UNL     1      -1.826   0.154   3.929  1.00  0.00           H  
HETATM   45  H   UNL     1      -4.213   0.482   4.277  1.00  0.00           H  
HETATM   46  H   UNL     1      -4.557  -0.134  -1.216  1.00  0.00           H  
HETATM   47  H   UNL     1      -7.928   0.581   1.286  1.00  0.00           H  
HETATM   48  H   UNL     1      -6.515   0.642   3.272  1.00  0.00           H  
HETATM   49  H   UNL     1      -0.277   0.004   0.394  1.00  0.00           H  
HETATM   50  H   UNL     1      -0.836  -0.195  -2.619  1.00  0.00           H  
HETATM   51  H   UNL     1       0.083   1.068  -1.739  1.00  0.00           H  
HETATM   52  H   UNL     1       1.280  -1.117  -2.981  1.00  0.00           H  
HETATM   53  H   UNL     1      -0.329  -2.404   0.523  1.00  0.00           H  
HETATM   54  H   UNL     1      -1.088  -2.556  -1.092  1.00  0.00           H  
HETATM   55  H   UNL     1       2.571   0.995  -3.164  1.00  0.00           H  
HETATM   56  H   UNL     1       5.493   0.102  -2.062  1.00  0.00           H  
HETATM   57  H   UNL     1       4.917   1.877  -3.782  1.00  0.00           H  
HETATM   58  H   UNL     1       5.451   3.192  -2.603  1.00  0.00           H  
HETATM   59  H   UNL     1       6.537   2.566  -0.427  1.00  0.00           H  
HETATM   60  H   UNL     1       7.385   0.905   1.068  1.00  0.00           H  
HETATM   61  H   UNL     1       6.479  -0.421   0.109  1.00  0.00           H  
HETATM   62  H   UNL     1       1.607   2.341  -0.765  1.00  0.00           H  
HETATM   63  H   UNL     1       2.139   5.684  -0.525  1.00  0.00           H  
HETATM   64  H   UNL     1       4.148   5.450   1.873  1.00  0.00           H  
HETATM   65  H   UNL     1       4.209   6.708   0.526  1.00  0.00           H  
HETATM   66  H   UNL     1       1.905   7.535   1.194  1.00  0.00           H  
HETATM   67  H   UNL     1       1.844   6.276   2.541  1.00  0.00           H  
HETATM   68  H   UNL     1       1.370  -3.859   0.941  1.00  0.00           H  
HETATM   69  H   UNL     1       3.328  -5.128  -0.814  1.00  0.00           H  
HETATM   70  H   UNL     1       0.109  -5.786   0.022  1.00  0.00           H  
HETATM   71  H   UNL     1      -0.517  -4.248  -0.619  1.00  0.00           H  
HETATM   72  H   UNL     1       0.530  -5.273  -1.630  1.00  0.00           H  
HETATM   73  H   UNL     1       4.013  -7.559   0.126  1.00  0.00           H  
HETATM   74  H   UNL     1       5.003  -6.318   0.930  1.00  0.00           H  
HETATM   75  H   UNL     1       4.913  -8.396   2.279  1.00  0.00           H  
HETATM   76  H   UNL     1       4.127  -7.047   3.132  1.00  0.00           H  
HETATM   77  H   UNL     1       3.137  -8.288   2.328  1.00  0.00           H  
CONECT    1    2    2    3   44                                       
CONECT    2    1    1    4                                            
CONECT    3    1    5    5   45                                       
CONECT    4    2   12    6    6                                       
CONECT    5    3    3    6   10                                       
CONECT    6    4    4    5    8                                       
CONECT    7    8    8   11    9                                       
CONECT    8    6    7    7   46                                       
CONECT    9    7   10   10   47                                       
CONECT   10    5    9    9   48                                       
CONECT   11    7                                                      
CONECT   12    4   13                                                 
CONECT   13   12   17   14   49                                       
CONECT   14   13   15   50   51                                       
CONECT   15   14   16   18   52                                       
CONECT   16   15   35   17                                            
CONECT   17   13   16   53   54                                       
CONECT   18   15   19   19   20                                       
CONECT   19   18   18                                                 
CONECT   20   18   21   55                                            
CONECT   21   20   22   26   23                                       
CONECT   22   21   24   23   56                                       
CONECT   23   21   22   57   58                                       
CONECT   24   22   25   25   59                                       
CONECT   25   24   24   60   61                                       
CONECT   26   21   27   27   28                                       
CONECT   27   26   26                                                 
CONECT   28   26   29   62                                            
CONECT   29   28   30   30   31                                       
CONECT   29   31   32                                                 
CONECT   30   29   29                                                 
CONECT   31   29   29                                                 
CONECT   32   29   34   33   63                                       
CONECT   33   32   34   64   65                                       
CONECT   34   32   33   66   67                                       
CONECT   35   16   37   36   36                                       
CONECT   36   35   35                                                 
CONECT   37   35   38   39   68                                       
CONECT   38   37   40   69                                            
CONECT   39   37   70   71   72                                       
CONECT   40   38   42   41   41                                       
CONECT   41   40   40                                                 
CONECT   42   40   43   73   74                                       
CONECT   43   42   75   76   77                                       
CONECT   44    1                                                      
CONECT   45    3                                                      
CONECT   46    8                                                      
CONECT   47    9                                                      
CONECT   48   10                                                      
CONECT   49   13                                                      
CONECT   50   14                                                      
CONECT   51   14                                                      
CONECT   52   15                                                      
CONECT   53   17                                                      
CONECT   54   17                                                      
CONECT   55   20                                                      
CONECT   56   22                                                      
CONECT   57   23                                                      
CONECT   58   23                                                      
CONECT   59   24                                                      
CONECT   60   25                                                      
CONECT   61   25                                                      
CONECT   62   28                                                      
CONECT   63   32                                                      
CONECT   64   33                                                      
CONECT   65   33                                                      
CONECT   66   34                                                      
CONECT   67   34                                                      
CONECT   68   37                                                      
CONECT   69   38                                                      
CONECT   70   39                                                      
CONECT   71   39                                                      
CONECT   72   39                                                      
CONECT   73   42                                                      
CONECT   74   42                                                      
CONECT   75   43                                                      
CONECT   76   43                                                      
CONECT   77   43                                                      
MASTER        0    0    0    0    0    0    0    0   77    0   77    0
END
