COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1     -11.738  -1.115  -1.817  1.00  0.00           C  
HETATM    2  C   UNL     1      -9.723  -1.162  -0.009  1.00  0.00           C  
HETATM    3  C   UNL     1      -7.262  -0.742   0.092  1.00  0.00           C  
HETATM    4  C   UNL     1      -6.160   0.069   0.776  1.00  0.00           C  
HETATM    5  O   UNL     1      -1.341   1.546   1.646  1.00  0.00           O  
HETATM    6  C   UNL     1      -4.801  -0.323   0.193  1.00  0.00           C  
HETATM    7  O   UNL     1     -12.287   2.360   0.902  1.00  0.00           O  
HETATM    8  C   UNL     1     -12.064   1.197   0.624  1.00  0.00           C  
HETATM    9  C   UNL     1     -11.099  -0.880   0.646  1.00  0.00           C  
HETATM   10  C   UNL     1     -12.237  -0.853  -0.382  1.00  0.00           C  
HETATM   11  N   UNL     1      -2.398   0.113   0.318  1.00  0.00           N  
HETATM   12  C   UNL     1      -1.274   0.703   0.772  1.00  0.00           C  
HETATM   13  C   UNL     1      -3.699   0.489   0.877  1.00  0.00           C  
HETATM   14  C   UNL     1      -8.621  -0.350   0.676  1.00  0.00           C  
HETATM   15  N   UNL     1     -11.097   0.478   1.210  1.00  0.00           N  
HETATM   16  N   UNL     1     -12.763   0.518  -0.296  1.00  0.00           N  
HETATM   17  S   UNL     1      -9.976  -0.595  -1.740  1.00  0.00           S  
HETATM   18  H   UNL     1     -11.817  -2.174  -2.066  1.00  0.00           H  
HETATM   19  H   UNL     1     -12.289  -0.508  -2.535  1.00  0.00           H  
HETATM   20  H   UNL     1      -9.493  -2.227   0.018  1.00  0.00           H  
HETATM   21  H   UNL     1      -7.253  -0.537  -0.978  1.00  0.00           H  
HETATM   22  H   UNL     1      -7.088  -1.805   0.259  1.00  0.00           H  
HETATM   23  H   UNL     1      -6.335   1.132   0.609  1.00  0.00           H  
HETATM   24  H   UNL     1      -6.169  -0.137   1.847  1.00  0.00           H  
HETATM   25  H   UNL     1      -4.627  -1.386   0.360  1.00  0.00           H  
HETATM   26  H   UNL     1      -4.793  -0.117  -0.878  1.00  0.00           H  
HETATM   27  H   UNL     1     -11.303  -1.614   1.426  1.00  0.00           H  
HETATM   28  H   UNL     1     -13.007  -1.576  -0.113  1.00  0.00           H  
HETATM   29  H   UNL     1      -2.345  -0.559  -0.378  1.00  0.00           H  
HETATM   30  H   UNL     1      -3.874   1.551   0.710  1.00  0.00           H  
HETATM   31  H   UNL     1      -3.708   0.283   1.947  1.00  0.00           H  
HETATM   32  H   UNL     1      -8.795   0.712   0.508  1.00  0.00           H  
HETATM   33  H   UNL     1      -8.630  -0.556   1.746  1.00  0.00           H  
HETATM   34  H   UNL     1     -10.491   0.802   1.895  1.00  0.00           H  
HETATM   35  H   UNL     1     -13.498   0.873  -0.820  1.00  0.00           H  
HETATM   36  C   UNL     1       0.037   0.325   0.209  1.00  0.00           C  
HETATM   37  C   UNL     1       0.103  -0.644  -0.793  1.00  0.00           C  
HETATM   38  C   UNL     1       1.194   0.944   0.681  1.00  0.00           C  
HETATM   39  C   UNL     1       2.428   0.541   0.176  1.00  0.00           C  
HETATM   40  C   UNL     1       1.315  -1.102  -1.260  1.00  0.00           C  
HETATM   41  C   UNL     1       2.493  -0.589  -0.693  1.00  0.00           C  
HETATM   42  N   UNL     1       3.678  -1.328  -0.696  1.00  0.00           N  
HETATM   43  N   UNL     1       3.601   1.297   0.338  1.00  0.00           N  
HETATM   44  C   UNL     1       4.513  -2.382  -0.514  1.00  0.00           C  
HETATM   45  C   UNL     1       4.406   2.370   0.279  1.00  0.00           C  
HETATM   46 FE   UNL     1       4.847  -0.011  -0.097  1.00  0.00          Fe  
HETATM   47  C   UNL     1       5.126  -2.287   0.917  1.00  0.00           C  
HETATM   48  O   UNL     1       4.745  -3.251  -1.327  1.00  0.00           O  
HETATM   49  C   UNL     1       4.005  -2.214   1.956  1.00  0.00           C  
HETATM   50  C   UNL     1       6.002  -3.512   1.187  1.00  0.00           C  
HETATM   51  N   UNL     1       5.937  -1.071   0.988  1.00  0.00           N  
HETATM   52  C   UNL     1       7.166  -0.577   1.192  1.00  0.00           C  
HETATM   53  C   UNL     1       7.964  -0.267  -0.069  1.00  0.00           C  
HETATM   54  O   UNL     1       7.612  -0.389   2.304  1.00  0.00           O  
HETATM   55  C   UNL     1       9.275   0.392   0.365  1.00  0.00           C  
HETATM   56  C   UNL     1       8.321  -1.600  -0.729  1.00  0.00           C  
HETATM   57  C   UNL     1       7.338   0.615  -1.131  1.00  0.00           C  
HETATM   58  O   UNL     1       7.965   0.925  -2.122  1.00  0.00           O  
HETATM   59  N   UNL     1       6.091   1.021  -0.986  1.00  0.00           N  
HETATM   60  C   UNL     1       5.434   2.338  -0.856  1.00  0.00           C  
HETATM   61  C   UNL     1       4.757   2.685  -2.184  1.00  0.00           C  
HETATM   62  C   UNL     1       6.498   3.394  -0.553  1.00  0.00           C  
HETATM   63  O   UNL     1       4.326   3.292   1.063  1.00  0.00           O  
HETATM   64  H   UNL     1      -0.811  -1.042  -1.209  1.00  0.00           H  
HETATM   65  H   UNL     1       1.133   1.724   1.426  1.00  0.00           H  
HETATM   66  H   UNL     1       1.359  -1.840  -2.047  1.00  0.00           H  
HETATM   67  H   UNL     1       3.402  -3.120   1.904  1.00  0.00           H  
HETATM   68  H   UNL     1       4.439  -2.122   2.952  1.00  0.00           H  
HETATM   69  H   UNL     1       3.377  -1.347   1.752  1.00  0.00           H  
HETATM   70  H   UNL     1       6.791  -3.567   0.436  1.00  0.00           H  
HETATM   71  H   UNL     1       6.448  -3.429   2.178  1.00  0.00           H  
HETATM   72  H   UNL     1       5.391  -4.414   1.138  1.00  0.00           H  
HETATM   73  H   UNL     1       9.830  -0.291   1.008  1.00  0.00           H  
HETATM   74  H   UNL     1       9.872   0.628  -0.516  1.00  0.00           H  
HETATM   75  H   UNL     1       9.057   1.309   0.912  1.00  0.00           H  
HETATM   76  H   UNL     1       7.407  -2.138  -0.980  1.00  0.00           H  
HETATM   77  H   UNL     1       8.895  -1.414  -1.637  1.00  0.00           H  
HETATM   78  H   UNL     1       8.917  -2.199  -0.039  1.00  0.00           H  
HETATM   79  H   UNL     1       4.015   1.924  -2.423  1.00  0.00           H  
HETATM   80  H   UNL     1       4.268   3.656  -2.099  1.00  0.00           H  
HETATM   81  H   UNL     1       5.506   2.723  -2.974  1.00  0.00           H  
HETATM   82  H   UNL     1       7.223   3.423  -1.367  1.00  0.00           H  
HETATM   83  H   UNL     1       6.023   4.371  -0.456  1.00  0.00           H  
HETATM   84  H   UNL     1       7.006   3.142   0.377  1.00  0.00           H  
CONECT    1   17   10   18   19                                       
CONECT    2   14    9   17   20                                       
CONECT    3    4   14   21   22                                       
CONECT    4    6    3   23   24                                       
CONECT    5   12   12                                                 
CONECT    6   13    4   25   26                                       
CONECT    7    8    8                                                 
CONECT    8   15    7    7   16                                       
CONECT    9    2   15   10   27                                       
CONECT   10    9   16    1   28                                       
CONECT   11   12   13   29                                            
CONECT   12    5    5   11   36                                       
CONECT   13   11    6   30   31                                       
CONECT   14    3    2   32   33                                       
CONECT   15    9    8   34                                            
CONECT   16    8   10   35                                            
CONECT   17    2    1                                                 
CONECT   18    1                                                      
CONECT   19    1                                                      
CONECT   20    2                                                      
CONECT   21    3                                                      
CONECT   22    3                                                      
CONECT   23    4                                                      
CONECT   24    4                                                      
CONECT   25    6                                                      
CONECT   26    6                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   13                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   16                                                      
CONECT   36   12   37   38   38                                       
CONECT   37   36   40   40   64                                       
CONECT   38   36   36   39   65                                       
CONECT   39   38   41   41   43                                       
CONECT   40   37   37   41   66                                       
CONECT   41   40   39   39   42                                       
CONECT   42   41   44   46                                            
CONECT   43   39   45   46                                            
CONECT   44   42   47   48   48                                       
CONECT   45   43   60   63   63                                       
CONECT   46   43   42   51   59                                       
CONECT   47   44   49   50   51                                       
CONECT   48   44   44                                                 
CONECT   49   47   67   68   69                                       
CONECT   50   47   70   71   72                                       
CONECT   51   47   46   52                                            
CONECT   52   51   53   54   54                                       
CONECT   53   52   55   56   57                                       
CONECT   54   52   52                                                 
CONECT   55   53   73   74   75                                       
CONECT   56   53   76   77   78                                       
CONECT   57   53   58   58   59                                       
CONECT   58   57   57                                                 
CONECT   59   57   46   60                                            
CONECT   60   59   61   45   62                                       
CONECT   61   60   79   80   81                                       
CONECT   62   60   82   83   84                                       
CONECT   63   45   45                                                 
CONECT   64   37                                                      
CONECT   65   38                                                      
CONECT   66   40                                                      
CONECT   67   49                                                      
CONECT   68   49                                                      
CONECT   69   49                                                      
CONECT   70   50                                                      
CONECT   71   50                                                      
CONECT   72   50                                                      
CONECT   73   55                                                      
CONECT   74   55                                                      
CONECT   75   55                                                      
CONECT   76   56                                                      
CONECT   77   56                                                      
CONECT   78   56                                                      
CONECT   79   61                                                      
CONECT   80   61                                                      
CONECT   81   61                                                      
CONECT   82   62                                                      
CONECT   83   62                                                      
CONECT   84   62                                                      
MASTER        0    0    0    0    0    0    0    0   84    0   84    0
END
