COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  N   UNL     1      -5.577  -5.648   3.031  1.00  0.00           N1-
HETATM    2  N   UNL     1      -5.277  -4.665   2.577  1.00  0.00           N1+
HETATM    3  N   UNL     1      -4.976  -3.681   2.123  1.00  0.00           N  
HETATM    4  C   UNL     1      -5.201  -3.435   0.696  1.00  0.00           C  
HETATM    5  C   UNL     1      -6.123  -2.226   0.526  1.00  0.00           C  
HETATM    6  O   UNL     1      -5.440  -1.014   0.913  1.00  0.00           O  
HETATM    7  C   UNL     1      -6.475  -2.023  -0.964  1.00  0.00           C  
HETATM    8  O   UNL     1      -7.755  -2.585  -1.258  1.00  0.00           O  
HETATM    9  C   UNL     1      -6.504  -0.488  -1.137  1.00  0.00           C  
HETATM   10  O   UNL     1      -7.804  -0.055  -1.543  1.00  0.00           O  
HETATM   11  C   UNL     1      -6.167   0.055   0.269  1.00  0.00           C  
HETATM   12  N   UNL     1      -5.330   1.253   0.167  1.00  0.00           N  
HETATM   13  C   UNL     1      -5.721   2.545   0.429  1.00  0.00           C  
HETATM   14  N   UNL     1      -6.854   3.118   0.822  1.00  0.00           N  
HETATM   15  C   UNL     1      -6.923   4.422   0.993  1.00  0.00           C  
HETATM   16  N   UNL     1      -5.890   5.218   0.789  1.00  0.00           N  
HETATM   17  C   UNL     1      -4.716   4.735   0.394  1.00  0.00           C  
HETATM   18  N   UNL     1      -3.638   5.579   0.182  1.00  0.00           N  
HETATM   19  C   UNL     1      -4.594   3.350   0.198  1.00  0.00           C  
HETATM   20  N   UNL     1      -3.585   2.529  -0.187  1.00  0.00           N  
HETATM   21  C   UNL     1      -4.013   1.291  -0.202  1.00  0.00           C  
HETATM   22  S   UNL     1      -3.041  -0.112  -0.641  1.00  0.00           S  
HETATM   23  C   UNL     1      -1.465   0.699  -1.007  1.00  0.00           C  
HETATM   24  C   UNL     1      -0.451  -0.338  -1.417  1.00  0.00           C  
HETATM   25  O   UNL     1      -0.762  -1.509  -1.458  1.00  0.00           O  
HETATM   26  N   UNL     1       0.803   0.038  -1.739  1.00  0.00           N  
HETATM   27  C   UNL     1       1.790  -0.970  -2.137  1.00  0.00           C  
HETATM   28  C   UNL     1       3.122  -0.284  -2.447  1.00  0.00           C  
HETATM   29  O   UNL     1       3.674   0.277  -1.244  1.00  0.00           O  
HETATM   30  C   UNL     1       4.132  -1.319  -2.980  1.00  0.00           C  
HETATM   31  O   UNL     1       4.558  -0.969  -4.298  1.00  0.00           O  
HETATM   32  C   UNL     1       5.317  -1.239  -1.986  1.00  0.00           C  
HETATM   33  O   UNL     1       6.566  -1.307  -2.675  1.00  0.00           O  
HETATM   34  C   UNL     1       5.110   0.162  -1.346  1.00  0.00           C  
HETATM   35  N   UNL     1       5.729   0.219  -0.020  1.00  0.00           N  
HETATM   36  C   UNL     1       5.251  -0.358   1.120  1.00  0.00           C  
HETATM   37 BR   UNL     1       3.657  -1.368   1.238  1.00  0.00          Br  
HETATM   38  N   UNL     1       6.055  -0.111   2.115  1.00  0.00           N  
HETATM   39  C   UNL     1       7.096   0.638   1.677  1.00  0.00           C  
HETATM   40  C   UNL     1       6.900   0.859   0.303  1.00  0.00           C  
HETATM   41  N   UNL     1       7.795   1.573  -0.371  1.00  0.00           N  
HETATM   42  C   UNL     1       8.851   2.072   0.238  1.00  0.00           C  
HETATM   43  N   UNL     1       9.076   1.895   1.527  1.00  0.00           N  
HETATM   44  C   UNL     1       8.238   1.190   2.281  1.00  0.00           C  
HETATM   45  N   UNL     1       8.485   1.007   3.631  1.00  0.00           N  
HETATM   46  H   UNL     1      -4.247  -3.236   0.207  1.00  0.00           H  
HETATM   47  H   UNL     1      -5.664  -4.312   0.244  1.00  0.00           H  
HETATM   48  H   UNL     1      -7.031  -2.356   1.116  1.00  0.00           H  
HETATM   49  H   UNL     1      -5.709  -2.466  -1.601  1.00  0.00           H  
HETATM   50  H   UNL     1      -7.810  -3.539  -1.108  1.00  0.00           H  
HETATM   51  H   UNL     1      -5.754  -0.170  -1.861  1.00  0.00           H  
HETATM   52  H   UNL     1      -8.092  -0.415  -2.393  1.00  0.00           H  
HETATM   53  H   UNL     1      -7.082   0.276   0.820  1.00  0.00           H  
HETATM   54  H   UNL     1      -7.859   4.855   1.313  1.00  0.00           H  
HETATM   55  H   UNL     1      -3.735   6.534   0.320  1.00  0.00           H  
HETATM   56  H   UNL     1      -2.786   5.215  -0.106  1.00  0.00           H  
HETATM   57  H   UNL     1      -1.604   1.413  -1.819  1.00  0.00           H  
HETATM   58  H   UNL     1      -1.111   1.222  -0.119  1.00  0.00           H  
HETATM   59  H   UNL     1       1.053   0.975  -1.706  1.00  0.00           H  
HETATM   60  H   UNL     1       1.929  -1.684  -1.326  1.00  0.00           H  
HETATM   61  H   UNL     1       1.436  -1.493  -3.025  1.00  0.00           H  
HETATM   62  H   UNL     1       2.971   0.502  -3.187  1.00  0.00           H  
HETATM   63  H   UNL     1       3.695  -2.317  -2.974  1.00  0.00           H  
HETATM   64  H   UNL     1       5.195  -1.586  -4.683  1.00  0.00           H  
HETATM   65  H   UNL     1       5.246  -2.025  -1.234  1.00  0.00           H  
HETATM   66  H   UNL     1       6.701  -2.129  -3.166  1.00  0.00           H  
HETATM   67  H   UNL     1       5.512   0.942  -1.992  1.00  0.00           H  
HETATM   68  H   UNL     1       9.560   2.647  -0.340  1.00  0.00           H  
HETATM   69  H   UNL     1       7.865   0.492   4.171  1.00  0.00           H  
HETATM   70  H   UNL     1       9.277   1.393   4.036  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    3    3                                       
CONECT    3    2    2    4                                            
CONECT    4    3    5   46   47                                       
CONECT    5    6    4    7   48                                       
CONECT    6   11    5                                                 
CONECT    7    5    9    8   49                                       
CONECT    8    7   50                                                 
CONECT    9   11    7   10   51                                       
CONECT   10    9   52                                                 
CONECT   11    6   12    9   53                                       
CONECT   12   13   21   11                                            
CONECT   13   19   19   14   12                                       
CONECT   14   15   15   13                                            
CONECT   15   16   14   14   54                                       
CONECT   16   17   17   15                                            
CONECT   17   18   16   16   19                                       
CONECT   18   17   55   56                                            
CONECT   19   17   20   13   13                                       
CONECT   20   19   21   21                                            
CONECT   21   20   20   22   12                                       
CONECT   22   21   23                                                 
CONECT   23   24   22   57   58                                       
CONECT   24   26   25   25   23                                       
CONECT   25   24   24                                                 
CONECT   26   27   24   59                                            
CONECT   27   28   26   60   61                                       
CONECT   28   30   29   27   62                                       
CONECT   29   34   28                                                 
CONECT   30   32   31   28   63                                       
CONECT   31   30   64                                                 
CONECT   32   33   30   34   65                                       
CONECT   33   32   66                                                 
CONECT   34   32   35   29   67                                       
CONECT   35   36   40   34                                            
CONECT   36   37   38   38   35                                       
CONECT   37   36                                                      
CONECT   38   36   36   39                                            
CONECT   39   38   44   44   40                                       
CONECT   40   39   35   41   41                                       
CONECT   41   40   40   42                                            
CONECT   42   43   43   41   68                                       
CONECT   43   44   42   42                                            
CONECT   44   45   39   39   43                                       
CONECT   45   44   69   70                                            
CONECT   46    4                                                      
CONECT   47    4                                                      
CONECT   48    5                                                      
CONECT   49    7                                                      
CONECT   50    8                                                      
CONECT   51    9                                                      
CONECT   52   10                                                      
CONECT   53   11                                                      
CONECT   54   15                                                      
CONECT   55   18                                                      
CONECT   56   18                                                      
CONECT   57   23                                                      
CONECT   58   23                                                      
CONECT   59   26                                                      
CONECT   60   27                                                      
CONECT   61   27                                                      
CONECT   62   28                                                      
CONECT   63   30                                                      
CONECT   64   31                                                      
CONECT   65   32                                                      
CONECT   66   33                                                      
CONECT   67   34                                                      
CONECT   68   42                                                      
CONECT   69   45                                                      
CONECT   70   45                                                      
MASTER        0    0    0    0    0    0    0    0   70    0   70    0
END
