COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  S   UNL     1       4.042  -2.273  -1.747  1.00  0.00           S  
HETATM    2  P   UNL     1      -2.676  -3.605  -0.073  1.00  0.00           P  
HETATM    3  O   UNL     1      -3.202  -5.105   0.184  1.00  0.00           O  
HETATM    4  O   UNL     1      -2.781  -2.824   1.179  1.00  0.00           O  
HETATM    5  O   UNL     1      -1.139  -3.651  -0.550  1.00  0.00           O  
HETATM    6  P   UNL     1       0.222  -4.200   0.113  1.00  0.00           P  
HETATM    7  O   UNL     1       0.307  -5.796  -0.082  1.00  0.00           O  
HETATM    8  O   UNL     1       0.233  -3.878   1.557  1.00  0.00           O  
HETATM    9  O   UNL     1       1.486  -3.505  -0.602  1.00  0.00           O  
HETATM   10  P   UNL     1       3.048  -3.375  -0.233  1.00  0.00           P  
HETATM   11  O   UNL     1       3.193  -2.676   1.063  1.00  0.00           O  
HETATM   12  O   UNL     1       3.697  -4.845  -0.125  1.00  0.00           O  
HETATM   13  S   UNL     1      -3.856  -2.691  -1.578  1.00  0.00           S  
HETATM   14  C   UNL     1      -5.525  -2.732  -0.869  1.00  0.00           C  
HETATM   15  C   UNL     1      -5.642  -1.666   0.221  1.00  0.00           C  
HETATM   16  O   UNL     1      -5.547  -0.356  -0.363  1.00  0.00           O  
HETATM   17  C   UNL     1      -7.021  -1.763   0.903  1.00  0.00           C  
HETATM   18  O   UNL     1      -6.870  -2.031   2.299  1.00  0.00           O  
HETATM   19  C   UNL     1      -7.652  -0.367   0.684  1.00  0.00           C  
HETATM   20  O   UNL     1      -8.335   0.074   1.860  1.00  0.00           O  
HETATM   21  C   UNL     1      -6.407   0.512   0.405  1.00  0.00           C  
HETATM   22  N   UNL     1      -6.776   1.696  -0.376  1.00  0.00           N  
HETATM   23  C   UNL     1      -6.704   1.821  -1.732  1.00  0.00           C  
HETATM   24  N   UNL     1      -7.111   3.008  -2.082  1.00  0.00           N1+
HETATM   25  C   UNL     1      -7.178   3.511  -3.456  1.00  0.00           C  
HETATM   26  C   UNL     1      -7.463   3.701  -0.975  1.00  0.00           C  
HETATM   27  C   UNL     1      -7.258   2.868   0.119  1.00  0.00           C  
HETATM   28  N   UNL     1      -7.543   3.341   1.374  1.00  0.00           N  
HETATM   29  C   UNL     1      -8.018   4.602   1.545  1.00  0.00           C  
HETATM   30  N   UNL     1      -8.290   5.037   2.815  1.00  0.00           N  
HETATM   31  N   UNL     1      -8.227   5.422   0.537  1.00  0.00           N  
HETATM   32  C   UNL     1      -7.987   5.048  -0.729  1.00  0.00           C  
HETATM   33  O   UNL     1      -8.185   5.819  -1.655  1.00  0.00           O  
HETATM   34  H   UNL     1      -3.162  -5.675  -0.596  1.00  0.00           H  
HETATM   35  H   UNL     1       0.304  -6.081  -1.006  1.00  0.00           H  
HETATM   36  H   UNL     1       3.638  -5.362  -0.940  1.00  0.00           H  
HETATM   37  H   UNL     1      -6.257  -2.533  -1.652  1.00  0.00           H  
HETATM   38  H   UNL     1      -5.712  -3.715  -0.438  1.00  0.00           H  
HETATM   39  H   UNL     1      -4.851  -1.801   0.958  1.00  0.00           H  
HETATM   40  H   UNL     1      -7.627  -2.535   0.429  1.00  0.00           H  
HETATM   41  H   UNL     1      -7.704  -2.045   2.789  1.00  0.00           H  
HETATM   42  H   UNL     1      -8.324  -0.374  -0.174  1.00  0.00           H  
HETATM   43  H   UNL     1      -9.068  -0.497   2.126  1.00  0.00           H  
HETATM   44  H   UNL     1      -5.925   0.802   1.338  1.00  0.00           H  
HETATM   45  H   UNL     1      -6.362   1.054  -2.412  1.00  0.00           H  
HETATM   46  H   UNL     1      -8.155   3.282  -3.881  1.00  0.00           H  
HETATM   47  H   UNL     1      -7.027   4.591  -3.455  1.00  0.00           H  
HETATM   48  H   UNL     1      -6.401   3.037  -4.056  1.00  0.00           H  
HETATM   49  H   UNL     1      -7.404   2.771   2.146  1.00  0.00           H  
HETATM   50  H   UNL     1      -8.143   4.448   3.571  1.00  0.00           H  
HETATM   51  H   UNL     1      -8.630   5.934   2.958  1.00  0.00           H  
HETATM   52  O   UNL     1       5.838  -0.074  -0.498  1.00  0.00           O  
HETATM   53  C   UNL     1       7.503  -1.559   0.393  1.00  0.00           C  
HETATM   54  C   UNL     1       7.880  -0.086   0.709  1.00  0.00           C  
HETATM   55  H   UNL     1       5.363  -1.665   0.744  1.00  0.00           H  
HETATM   56  H   UNL     1       7.603   0.667  -1.320  1.00  0.00           H  
HETATM   57  H   UNL     1       8.132  -1.959  -0.403  1.00  0.00           H  
HETATM   58  H   UNL     1       8.950   0.081   0.581  1.00  0.00           H  
HETATM   59  C   UNL     1       7.064   0.665  -0.372  1.00  0.00           C  
HETATM   60  N   UNL     1       6.788   2.037   0.061  1.00  0.00           N  
HETATM   61  N   UNL     1       5.750   3.749   0.926  1.00  0.00           N  
HETATM   62  C   UNL     1       7.615   3.116  -0.094  1.00  0.00           C  
HETATM   63  C   UNL     1       5.657   2.474   0.687  1.00  0.00           C  
HETATM   64  C   UNL     1       6.940   4.207   0.466  1.00  0.00           C  
HETATM   65  C   UNL     1       7.569   5.473   0.450  1.00  0.00           C  
HETATM   66  N   UNL     1       8.797   5.573  -0.106  1.00  0.00           N  
HETATM   67  C   UNL     1       9.403   4.474  -0.637  1.00  0.00           C  
HETATM   68  N   UNL     1       8.828   3.293  -0.631  1.00  0.00           N  
HETATM   69  N   UNL     1      10.650   4.606  -1.196  1.00  0.00           N  
HETATM   70  H   UNL     1       4.811   1.854   0.946  1.00  0.00           H  
HETATM   71  H   UNL     1      11.086   5.472  -1.210  1.00  0.00           H  
HETATM   72  H   UNL     1      11.094   3.833  -1.577  1.00  0.00           H  
HETATM   73  O   UNL     1       7.594  -2.371   1.566  1.00  0.00           O  
HETATM   74  O   UNL     1       7.457   0.283   2.023  1.00  0.00           O  
HETATM   75  H   UNL     1       8.481  -2.412   1.948  1.00  0.00           H  
HETATM   76  H   UNL     1       7.864  -0.239   2.729  1.00  0.00           H  
HETATM   77  O   UNL     1       7.017   6.451   0.927  1.00  0.00           O  
HETATM   78  H   UNL     1       9.248   6.432  -0.128  1.00  0.00           H  
HETATM   79  C   UNL     1       6.039  -1.429  -0.078  1.00  0.00           C  
HETATM   80  C   UNL     1       5.784  -2.378  -1.251  1.00  0.00           C  
HETATM   81  H   UNL     1       6.014  -3.400  -0.948  1.00  0.00           H  
HETATM   82  H   UNL     1       6.419  -2.097  -2.091  1.00  0.00           H  
CONECT    1   10   80                                                 
CONECT    2   13    5    4    4                                       
CONECT    2    3                                                      
CONECT    3    2   34                                                 
CONECT    4    2    2                                                 
CONECT    5    6    2                                                 
CONECT    6    9    8    8    5                                       
CONECT    6    7                                                      
CONECT    7    6   35                                                 
CONECT    8    6    6                                                 
CONECT    9   10    6                                                 
CONECT   10   11   11    1   12                                       
CONECT   10    9                                                      
CONECT   11   10   10                                                 
CONECT   12   10   36                                                 
CONECT   13   14    2                                                 
CONECT   14   13   15   37   38                                       
CONECT   15   17   14   16   39                                       
CONECT   16   15   21                                                 
CONECT   17   18   19   15   40                                       
CONECT   18   17   41                                                 
CONECT   19   17   20   21   42                                       
CONECT   20   19   43                                                 
CONECT   21   19   22   16   44                                       
CONECT   22   27   23   21                                            
CONECT   23   24   24   22   45                                       
CONECT   24   26   25   23   23                                       
CONECT   25   24   46   47   48                                       
CONECT   26   32   27   27   24                                       
CONECT   27   28   26   26   22                                       
CONECT   28   29   27   49                                            
CONECT   29   30   31   31   28                                       
CONECT   30   29   50   51                                            
CONECT   31   29   29   32                                            
CONECT   32   31   33   33   26                                       
CONECT   33   32   32                                                 
CONECT   34    3                                                      
CONECT   35    7                                                      
CONECT   36   12                                                      
CONECT   37   14                                                      
CONECT   38   14                                                      
CONECT   39   15                                                      
CONECT   40   17                                                      
CONECT   41   18                                                      
CONECT   42   19                                                      
CONECT   43   20                                                      
CONECT   44   21                                                      
CONECT   45   23                                                      
CONECT   46   25                                                      
CONECT   47   25                                                      
CONECT   48   25                                                      
CONECT   49   28                                                      
CONECT   50   30                                                      
CONECT   51   30                                                      
CONECT   52   59   79                                                 
CONECT   53   79   54   57   73                                       
CONECT   54   53   59   58   74                                       
CONECT   55   79                                                      
CONECT   56   59                                                      
CONECT   57   53                                                      
CONECT   58   54                                                      
CONECT   59   52   54   56   60                                       
CONECT   60   59   62   63                                            
CONECT   61   64   63   63                                            
CONECT   62   64   64   60   68                                       
CONECT   63   60   61   61   70                                       
CONECT   64   61   62   62   65                                       
CONECT   65   64   66   77   77                                       
CONECT   66   65   67   78                                            
CONECT   67   66   68   68   69                                       
CONECT   68   67   67   62                                            
CONECT   69   67   71   72                                            
CONECT   70   63                                                      
CONECT   71   69                                                      
CONECT   72   69                                                      
CONECT   73   53   75                                                 
CONECT   74   54   76                                                 
CONECT   75   73                                                      
CONECT   76   74                                                      
CONECT   77   65   65                                                 
CONECT   78   66                                                      
CONECT   79   52   53   55   80                                       
CONECT   80   79    1   81   82                                       
CONECT   81   80                                                      
CONECT   82   80                                                      
MASTER        0    0    0    0    0    0    0    0   82    0   82    0
END
