COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       5.615   0.430  -1.909  1.00  0.00           C  
HETATM    2  C   UNL     1       4.566   0.182  -0.856  1.00  0.00           C  
HETATM    3  O   UNL     1       4.811  -0.543   0.086  1.00  0.00           O  
HETATM    4  C   UNL     1       9.169  -1.731  -0.918  1.00  0.00           C  
HETATM    5  C   UNL     1       8.185  -2.326  -1.705  1.00  0.00           C  
HETATM    6  C   UNL     1       7.040  -1.624  -2.022  1.00  0.00           C  
HETATM    7  C   UNL     1       6.868  -0.332  -1.559  1.00  0.00           C  
HETATM    8  C   UNL     1       7.841   0.264  -0.778  1.00  0.00           C  
HETATM    9  C   UNL     1       8.991  -0.429  -0.455  1.00  0.00           C  
HETATM   10  C   UNL     1      12.696  -3.886   0.081  1.00  0.00           C  
HETATM   11  C   UNL     1      11.384  -1.887   0.217  1.00  0.00           C  
HETATM   12  C   UNL     1      10.400  -2.483  -0.570  1.00  0.00           C  
HETATM   13  C   UNL     1      12.527  -2.592   0.538  1.00  0.00           C  
HETATM   14  C   UNL     1      10.576  -3.787  -1.028  1.00  0.00           C  
HETATM   15  C   UNL     1      11.722  -4.482  -0.700  1.00  0.00           C  
HETATM   16  N   UNL     1       3.355   0.764  -0.960  1.00  0.00           N  
HETATM   17  C   UNL     1       2.335   0.522   0.063  1.00  0.00           C  
HETATM   18  C   UNL     1       0.967   0.733  -0.532  1.00  0.00           C  
HETATM   19  O   UNL     1       0.855   1.053  -1.696  1.00  0.00           O  
HETATM   20  C   UNL     1       2.540   1.495   1.227  1.00  0.00           C  
HETATM   21  S   UNL     1       4.188   1.242   1.943  1.00  0.00           S  
HETATM   22  N   UNL     1      -0.132   0.565   0.230  1.00  0.00           N  
HETATM   23  C   UNL     1      -1.462   0.769  -0.349  1.00  0.00           C  
HETATM   24  C   UNL     1      -1.824   2.254  -0.285  1.00  0.00           C  
HETATM   25  C   UNL     1      -0.869   3.050  -1.176  1.00  0.00           C  
HETATM   26  C   UNL     1      -1.230   4.536  -1.111  1.00  0.00           C  
HETATM   27  N   UNL     1      -0.315   5.298  -1.965  1.00  0.00           N  
HETATM   28  C   UNL     1      -0.447   6.656  -2.066  1.00  0.00           C  
HETATM   29  N   UNL     1      -1.406   7.285  -1.390  1.00  0.00           N  
HETATM   30  N   UNL     1       0.385   7.349  -2.842  1.00  0.00           N1+
HETATM   31  C   UNL     1      -2.477  -0.029   0.430  1.00  0.00           C  
HETATM   32  O   UNL     1      -2.123  -0.702   1.375  1.00  0.00           O  
HETATM   33  N   UNL     1      -3.777   0.005   0.076  1.00  0.00           N  
HETATM   34  C   UNL     1      -4.762  -0.771   0.833  1.00  0.00           C  
HETATM   35  C   UNL     1      -5.947  -1.073  -0.048  1.00  0.00           C  
HETATM   36  O   UNL     1      -5.966  -0.681  -1.191  1.00  0.00           O  
HETATM   37  C   UNL     1      -5.223   0.037   2.047  1.00  0.00           C  
HETATM   38  C   UNL     1      -4.064   0.235   2.989  1.00  0.00           C  
HETATM   39  C   UNL     1      -3.245   1.341   2.854  1.00  0.00           C  
HETATM   40  C   UNL     1      -3.823  -0.688   3.990  1.00  0.00           C  
HETATM   41  C   UNL     1      -2.181   1.524   3.716  1.00  0.00           C  
HETATM   42  C   UNL     1      -2.760  -0.509   4.855  1.00  0.00           C  
HETATM   43  C   UNL     1      -1.934   0.597   4.718  1.00  0.00           C  
HETATM   44  O   UNL     1      -0.888   0.775   5.566  1.00  0.00           O  
HETATM   45  C   UNL     1     -10.266  -2.932  -1.112  1.00  0.00           C  
HETATM   46  C   UNL     1     -10.220  -4.022  -1.961  1.00  0.00           C  
HETATM   47  C   UNL     1     -11.182  -4.173  -2.943  1.00  0.00           C  
HETATM   48  C   UNL     1     -12.189  -3.236  -3.074  1.00  0.00           C  
HETATM   49  C   UNL     1     -12.236  -2.147  -2.224  1.00  0.00           C  
HETATM   50  C   UNL     1     -11.273  -1.994  -1.244  1.00  0.00           C  
HETATM   51  C   UNL     1      -9.222  -2.770  -0.038  1.00  0.00           C  
HETATM   52  C   UNL     1      -8.043  -1.966  -0.590  1.00  0.00           C  
HETATM   53  N   UNL     1      -7.024  -1.808   0.456  1.00  0.00           N1+
HETATM   54  H   UNL     1       5.245   0.095  -2.877  1.00  0.00           H  
HETATM   55  H   UNL     1       5.839   1.496  -1.954  1.00  0.00           H  
HETATM   56  H   UNL     1       8.319  -3.335  -2.067  1.00  0.00           H  
HETATM   57  H   UNL     1       6.277  -2.084  -2.632  1.00  0.00           H  
HETATM   58  H   UNL     1       7.702   1.273  -0.420  1.00  0.00           H  
HETATM   59  H   UNL     1       9.750   0.038   0.155  1.00  0.00           H  
HETATM   60  H   UNL     1      13.594  -4.432   0.331  1.00  0.00           H  
HETATM   61  H   UNL     1      11.253  -0.877   0.574  1.00  0.00           H  
HETATM   62  H   UNL     1      13.290  -2.131   1.148  1.00  0.00           H  
HETATM   63  H   UNL     1       9.816  -4.253  -1.638  1.00  0.00           H  
HETATM   64  H   UNL     1      11.860  -5.493  -1.054  1.00  0.00           H  
HETATM   65  H   UNL     1       3.159   1.344  -1.713  1.00  0.00           H  
HETATM   66  H   UNL     1       2.421  -0.502   0.426  1.00  0.00           H  
HETATM   67  H   UNL     1       2.455   2.519   0.864  1.00  0.00           H  
HETATM   68  H   UNL     1       1.781   1.315   1.988  1.00  0.00           H  
HETATM   69  H   UNL     1       4.227   2.147   2.937  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.042   0.309   1.161  1.00  0.00           H  
HETATM   71  H   UNL     1      -1.461   0.440  -1.388  1.00  0.00           H  
HETATM   72  H   UNL     1      -2.848   2.394  -0.633  1.00  0.00           H  
HETATM   73  H   UNL     1      -1.739   2.605   0.744  1.00  0.00           H  
HETATM   74  H   UNL     1       0.155   2.910  -0.827  1.00  0.00           H  
HETATM   75  H   UNL     1      -0.954   2.700  -2.204  1.00  0.00           H  
HETATM   76  H   UNL     1      -2.254   4.676  -1.459  1.00  0.00           H  
HETATM   77  H   UNL     1      -1.145   4.886  -0.083  1.00  0.00           H  
HETATM   78  H   UNL     1       0.383   4.840  -2.457  1.00  0.00           H  
HETATM   79  H   UNL     1      -2.012   6.780  -0.825  1.00  0.00           H  
HETATM   80  H   UNL     1      -1.500   8.248  -1.462  1.00  0.00           H  
HETATM   81  H   UNL     1       0.292   8.312  -2.914  1.00  0.00           H  
HETATM   82  H   UNL     1       1.084   6.891  -3.335  1.00  0.00           H  
HETATM   83  H   UNL     1      -4.060   0.543  -0.680  1.00  0.00           H  
HETATM   84  H   UNL     1      -4.311  -1.704   1.167  1.00  0.00           H  
HETATM   85  H   UNL     1      -5.594   1.008   1.719  1.00  0.00           H  
HETATM   86  H   UNL     1      -6.021  -0.501   2.560  1.00  0.00           H  
HETATM   87  H   UNL     1      -3.438   2.062   2.073  1.00  0.00           H  
HETATM   88  H   UNL     1      -4.466  -1.549   4.097  1.00  0.00           H  
HETATM   89  H   UNL     1      -1.542   2.388   3.609  1.00  0.00           H  
HETATM   90  H   UNL     1      -2.573  -1.230   5.638  1.00  0.00           H  
HETATM   91  H   UNL     1      -1.108   1.280   6.361  1.00  0.00           H  
HETATM   92  H   UNL     1      -9.434  -4.754  -1.858  1.00  0.00           H  
HETATM   93  H   UNL     1     -11.146  -5.024  -3.607  1.00  0.00           H  
HETATM   94  H   UNL     1     -12.940  -3.354  -3.842  1.00  0.00           H  
HETATM   95  H   UNL     1     -13.022  -1.414  -2.328  1.00  0.00           H  
HETATM   96  H   UNL     1     -11.309  -1.143  -0.580  1.00  0.00           H  
HETATM   97  H   UNL     1      -9.654  -2.242   0.813  1.00  0.00           H  
HETATM   98  H   UNL     1      -8.873  -3.752   0.282  1.00  0.00           H  
HETATM   99  H   UNL     1      -7.610  -2.493  -1.441  1.00  0.00           H  
HETATM  100  H   UNL     1      -8.391  -0.984  -0.910  1.00  0.00           H  
HETATM  101  H   UNL     1      -6.702  -2.717   0.753  1.00  0.00           H  
HETATM  102  H   UNL     1      -7.424  -1.320   1.244  1.00  0.00           H  
CONECT    1    2    7   54   55                                       
CONECT    2    1    3    3   16                                       
CONECT    3    2    2                                                 
CONECT    4    5    5    9   12                                       
CONECT    5    4    4    6   56                                       
CONECT    6    5    7    7   57                                       
CONECT    7    1    6    6    8                                       
CONECT    8    7    9    9   58                                       
CONECT    9    4    8    8   59                                       
CONECT   10   13   13   15   60                                       
CONECT   11   12   12   13   61                                       
CONECT   12    4   11   11   14                                       
CONECT   13   10   10   11   62                                       
CONECT   14   12   15   15   63                                       
CONECT   15   10   14   14   64                                       
CONECT   16   17   65    2                                            
CONECT   17   16   18   20   66                                       
CONECT   18   17   19   19   22                                       
CONECT   19   18   18                                                 
CONECT   20   17   21   67   68                                       
CONECT   21   20   69                                                 
CONECT   22   23   70   18                                            
CONECT   23   22   24   31   71                                       
CONECT   24   23   25   72   73                                       
CONECT   25   24   26   74   75                                       
CONECT   26   25   27   76   77                                       
CONECT   27   26   28   78                                            
CONECT   28   27   29   30   30                                       
CONECT   29   28   79   80                                            
CONECT   30   28   28   81   82                                       
CONECT   31   23   32   32   33                                       
CONECT   32   31   31                                                 
CONECT   33   34   83   31                                            
CONECT   34   33   35   37   84                                       
CONECT   35   34   36   36   53                                       
CONECT   36   35   35                                                 
CONECT   37   34   38   85   86                                       
CONECT   38   37   39   39   40                                       
CONECT   39   38   38   41   87                                       
CONECT   40   38   42   42   88                                       
CONECT   41   39   43   43   89                                       
CONECT   42   40   40   43   90                                       
CONECT   43   41   41   42   44                                       
CONECT   44   43   91                                                 
CONECT   45   46   46   50   51                                       
CONECT   46   45   45   47   92                                       
CONECT   47   46   48   48   93                                       
CONECT   48   47   47   49   94                                       
CONECT   49   48   50   50   95                                       
CONECT   50   45   49   49   96                                       
CONECT   51   45   52   97   98                                       
CONECT   52   51   53   99  100                                       
CONECT   53   52  101  102   35                                       
CONECT   54    1                                                      
CONECT   55    1                                                      
CONECT   56    5                                                      
CONECT   57    6                                                      
CONECT   58    8                                                      
CONECT   59    9                                                      
CONECT   60   10                                                      
CONECT   61   11                                                      
CONECT   62   13                                                      
CONECT   63   14                                                      
CONECT   64   15                                                      
CONECT   65   16                                                      
CONECT   66   17                                                      
CONECT   67   20                                                      
CONECT   68   20                                                      
CONECT   69   21                                                      
CONECT   70   22                                                      
CONECT   71   23                                                      
CONECT   72   24                                                      
CONECT   73   24                                                      
CONECT   74   25                                                      
CONECT   75   25                                                      
CONECT   76   26                                                      
CONECT   77   26                                                      
CONECT   78   27                                                      
CONECT   79   29                                                      
CONECT   80   29                                                      
CONECT   81   30                                                      
CONECT   82   30                                                      
CONECT   83   33                                                      
CONECT   84   34                                                      
CONECT   85   37                                                      
CONECT   86   37                                                      
CONECT   87   39                                                      
CONECT   88   40                                                      
CONECT   89   41                                                      
CONECT   90   42                                                      
CONECT   91   44                                                      
CONECT   92   46                                                      
CONECT   93   47                                                      
CONECT   94   48                                                      
CONECT   95   49                                                      
CONECT   96   50                                                      
CONECT   97   51                                                      
CONECT   98   51                                                      
CONECT   99   52                                                      
CONECT  100   52                                                      
CONECT  101   53                                                      
CONECT  102   53                                                      
MASTER        0    0    0    0    0    0    0    0  102    0  102    0
END
