COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.0.0
HETATM    1  C   UNL     1       3.193  -0.854  -0.157  1.00  0.00           C  
HETATM    2  O   UNL     1       3.246  -1.275   0.983  1.00  0.00           O  
HETATM    3  N   UNL     1       4.272  -0.942  -0.959  1.00  0.00           N  
HETATM    4  C   UNL     1       5.539  -1.451  -0.429  1.00  0.00           C  
HETATM    5  C   UNL     1       5.329  -2.858   0.133  1.00  0.00           C  
HETATM    6  C   UNL     1       6.579  -1.499  -1.550  1.00  0.00           C  
HETATM    7  C   UNL     1       4.834  -3.783  -0.981  1.00  0.00           C  
HETATM    8  C   UNL     1       6.084  -2.424  -2.664  1.00  0.00           C  
HETATM    9  C   UNL     1       5.874  -3.832  -2.102  1.00  0.00           C  
HETATM   10  C   UNL     1       6.033  -0.526   0.685  1.00  0.00           C  
HETATM   11  S   UNL     1       6.283   1.143   0.019  1.00  0.00           S  
HETATM   12  O   UNL     1       7.340   1.099  -0.929  1.00  0.00           O  
HETATM   13  O   UNL     1       5.021   1.667  -0.372  1.00  0.00           O  
HETATM   14  C   UNL     1       6.856   2.049   1.483  1.00  0.00           C  
HETATM   15  C   UNL     1       8.146   1.411   2.004  1.00  0.00           C  
HETATM   16  C   UNL     1       7.124   3.507   1.107  1.00  0.00           C  
HETATM   17  C   UNL     1       5.783   1.991   2.572  1.00  0.00           C  
HETATM   18  N   UNL     1       2.053  -0.302  -0.618  1.00  0.00           N  
HETATM   19  C   UNL     1       0.912  -0.116   0.281  1.00  0.00           C  
HETATM   20  C   UNL     1       0.998   1.263   0.937  1.00  0.00           C  
HETATM   21  C   UNL     1       1.015   2.343  -0.147  1.00  0.00           C  
HETATM   22  C   UNL     1      -0.214   1.473   1.846  1.00  0.00           C  
HETATM   23  C   UNL     1       2.280   1.355   1.767  1.00  0.00           C  
HETATM   24  C   UNL     1      -0.370  -0.220  -0.505  1.00  0.00           C  
HETATM   25  O   UNL     1      -0.388   0.087  -1.678  1.00  0.00           O  
HETATM   26  N   UNL     1      -1.496  -0.654   0.096  1.00  0.00           N  
HETATM   27  C   UNL     1      -1.692  -0.988   1.526  1.00  0.00           C  
HETATM   28  C   UNL     1      -2.819  -0.899  -0.523  1.00  0.00           C  
HETATM   29  C   UNL     1      -3.335  -2.186   0.157  1.00  0.00           C  
HETATM   30  C   UNL     1      -2.589  -2.244   1.513  1.00  0.00           C  
HETATM   31  C   UNL     1      -2.332  -3.307   0.434  1.00  0.00           C  
HETATM   32  C   UNL     1      -2.891  -4.710   0.678  1.00  0.00           C  
HETATM   33  C   UNL     1      -0.991  -3.252  -0.302  1.00  0.00           C  
HETATM   34  C   UNL     1      -3.751   0.252  -0.245  1.00  0.00           C  
HETATM   35  O   UNL     1      -3.509   1.024   0.658  1.00  0.00           O  
HETATM   36  N   UNL     1      -4.853   0.424  -1.001  1.00  0.00           N  
HETATM   37  C   UNL     1      -5.759   1.543  -0.731  1.00  0.00           C  
HETATM   38  C   UNL     1      -5.251   2.796  -1.448  1.00  0.00           C  
HETATM   39  C   UNL     1      -3.904   3.212  -0.854  1.00  0.00           C  
HETATM   40  C   UNL     1      -3.395   4.464  -1.571  1.00  0.00           C  
HETATM   41  C   UNL     1      -2.049   4.881  -0.976  1.00  0.00           C  
HETATM   42  O   UNL     1      -7.112   0.955  -2.646  1.00  0.00           O  
HETATM   43  C   UNL     1      -7.161   1.199  -1.238  1.00  0.00           C  
HETATM   44  O   UNL     1      -7.862  -1.053  -1.159  1.00  0.00           O  
HETATM   45  N   UNL     1      -7.887  -0.005   0.796  1.00  0.00           N  
HETATM   46  C   UNL     1      -8.374  -1.204   1.483  1.00  0.00           C  
HETATM   47  C   UNL     1      -9.152  -1.006   2.786  1.00  0.00           C  
HETATM   48  C   UNL     1      -7.727  -1.563   2.822  1.00  0.00           C  
HETATM   49  C   UNL     1      -7.662  -0.034  -0.532  1.00  0.00           C  
HETATM   50  H   UNL     1       4.209  -0.670  -1.888  1.00  0.00           H  
HETATM   51  H   UNL     1       6.272  -3.237   0.528  1.00  0.00           H  
HETATM   52  H   UNL     1       4.588  -2.824   0.932  1.00  0.00           H  
HETATM   53  H   UNL     1       6.728  -0.496  -1.950  1.00  0.00           H  
HETATM   54  H   UNL     1       7.522  -1.878  -1.156  1.00  0.00           H  
HETATM   55  H   UNL     1       4.685  -4.786  -0.581  1.00  0.00           H  
HETATM   56  H   UNL     1       3.891  -3.405  -1.376  1.00  0.00           H  
HETATM   57  H   UNL     1       5.141  -2.046  -3.059  1.00  0.00           H  
HETATM   58  H   UNL     1       6.825  -2.459  -3.463  1.00  0.00           H  
HETATM   59  H   UNL     1       6.817  -4.210  -1.708  1.00  0.00           H  
HETATM   60  H   UNL     1       5.522  -4.491  -2.896  1.00  0.00           H  
HETATM   61  H   UNL     1       5.293  -0.491   1.484  1.00  0.00           H  
HETATM   62  H   UNL     1       6.976  -0.904   1.080  1.00  0.00           H  
HETATM   63  H   UNL     1       8.911   1.453   1.228  1.00  0.00           H  
HETATM   64  H   UNL     1       8.490   1.956   2.883  1.00  0.00           H  
HETATM   65  H   UNL     1       7.955   0.372   2.271  1.00  0.00           H  
HETATM   66  H   UNL     1       6.205   3.961   0.736  1.00  0.00           H  
HETATM   67  H   UNL     1       7.468   4.052   1.987  1.00  0.00           H  
HETATM   68  H   UNL     1       7.889   3.549   0.332  1.00  0.00           H  
HETATM   69  H   UNL     1       5.592   0.951   2.839  1.00  0.00           H  
HETATM   70  H   UNL     1       6.127   2.535   3.451  1.00  0.00           H  
HETATM   71  H   UNL     1       4.864   2.445   2.200  1.00  0.00           H  
HETATM   72  H   UNL     1       1.988  -0.028  -1.547  1.00  0.00           H  
HETATM   73  H   UNL     1       0.928  -0.887   1.052  1.00  0.00           H  
HETATM   74  H   UNL     1       0.101   2.278  -0.739  1.00  0.00           H  
HETATM   75  H   UNL     1       1.076   3.326   0.319  1.00  0.00           H  
HETATM   76  H   UNL     1       1.878   2.194  -0.795  1.00  0.00           H  
HETATM   77  H   UNL     1      -0.207   0.725   2.640  1.00  0.00           H  
HETATM   78  H   UNL     1      -0.171   2.469   2.285  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.129   1.372   1.262  1.00  0.00           H  
HETATM   80  H   UNL     1       3.145   1.305   1.105  1.00  0.00           H  
HETATM   81  H   UNL     1       2.293   2.298   2.313  1.00  0.00           H  
HETATM   82  H   UNL     1       2.315   0.525   2.473  1.00  0.00           H  
HETATM   83  H   UNL     1      -0.736  -1.208   1.999  1.00  0.00           H  
HETATM   84  H   UNL     1      -2.193  -0.168   2.042  1.00  0.00           H  
HETATM   85  H   UNL     1      -2.714  -1.054  -1.597  1.00  0.00           H  
HETATM   86  H   UNL     1      -4.399  -2.408   0.077  1.00  0.00           H  
HETATM   87  H   UNL     1      -3.100  -2.510   2.438  1.00  0.00           H  
HETATM   88  H   UNL     1      -3.453  -5.035  -0.198  1.00  0.00           H  
HETATM   89  H   UNL     1      -2.070  -5.402   0.861  1.00  0.00           H  
HETATM   90  H   UNL     1      -3.551  -4.692   1.546  1.00  0.00           H  
HETATM   91  H   UNL     1      -0.472  -2.329  -0.042  1.00  0.00           H  
HETATM   92  H   UNL     1      -0.381  -4.107  -0.010  1.00  0.00           H  
HETATM   93  H   UNL     1      -1.166  -3.280  -1.377  1.00  0.00           H  
HETATM   94  H   UNL     1      -5.047  -0.193  -1.724  1.00  0.00           H  
HETATM   95  H   UNL     1      -5.797   1.730   0.342  1.00  0.00           H  
HETATM   96  H   UNL     1      -5.128   2.582  -2.510  1.00  0.00           H  
HETATM   97  H   UNL     1      -5.970   3.605  -1.321  1.00  0.00           H  
HETATM   98  H   UNL     1      -4.026   3.426   0.208  1.00  0.00           H  
HETATM   99  H   UNL     1      -3.185   2.403  -0.981  1.00  0.00           H  
HETATM  100  H   UNL     1      -3.273   4.251  -2.633  1.00  0.00           H  
HETATM  101  H   UNL     1      -4.115   5.273  -1.444  1.00  0.00           H  
HETATM  102  H   UNL     1      -2.171   5.095   0.086  1.00  0.00           H  
HETATM  103  H   UNL     1      -1.329   4.072  -1.104  1.00  0.00           H  
HETATM  104  H   UNL     1      -1.686   5.773  -1.487  1.00  0.00           H  
HETATM  105  H   UNL     1      -6.529   0.225  -2.898  1.00  0.00           H  
HETATM  106  H   UNL     1      -7.835   2.032  -1.038  1.00  0.00           H  
HETATM  107  H   UNL     1      -7.727   0.809   1.298  1.00  0.00           H  
HETATM  108  H   UNL     1      -8.680  -2.026   0.835  1.00  0.00           H  
HETATM  109  H   UNL     1      -9.301   0.017   3.132  1.00  0.00           H  
HETATM  110  H   UNL     1      -9.968  -1.697   2.995  1.00  0.00           H  
HETATM  111  H   UNL     1      -7.607  -2.621   3.055  1.00  0.00           H  
HETATM  112  H   UNL     1      -6.939  -0.907   3.192  1.00  0.00           H  
CONECT    1    2    2    3   18                                       
CONECT    2    1    1                                                 
CONECT    3    1    4   50                                            
CONECT    4    3    5    6   10                                       
CONECT    5    4    7   51   52                                       
CONECT    6    4    8   53   54                                       
CONECT    7    5    9   55   56                                       
CONECT    8    6    9   57   58                                       
CONECT    9    7    8   59   60                                       
CONECT   10    4   11   61   62                                       
CONECT   11   10   12   12   13                                       
CONECT   11   13   14                                                 
CONECT   12   11   11                                                 
CONECT   13   11   11                                                 
CONECT   14   11   15   16   17                                       
CONECT   15   14   63   64   65                                       
CONECT   16   14   66   67   68                                       
CONECT   17   14   69   70   71                                       
CONECT   18    1   19   72                                            
CONECT   19   18   20   24   73                                       
CONECT   20   19   21   22   23                                       
CONECT   21   20   74   75   76                                       
CONECT   22   20   77   78   79                                       
CONECT   23   20   80   81   82                                       
CONECT   24   19   25   25   26                                       
CONECT   25   24   24                                                 
CONECT   26   24   27   28                                            
CONECT   27   26   30   83   84                                       
CONECT   28   26   29   34   85                                       
CONECT   29   28   30   31   86                                       
CONECT   30   27   29   31   87                                       
CONECT   31   29   30   32   33                                       
CONECT   32   31   88   89   90                                       
CONECT   33   31   91   92   93                                       
CONECT   34   28   35   35   36                                       
CONECT   35   34   34                                                 
CONECT   36   34   37   94                                            
CONECT   37   36   38   43   95                                       
CONECT   38   37   39   96   97                                       
CONECT   39   38   40   98   99                                       
CONECT   40   39   41  100  101                                       
CONECT   41   40  102  103  104                                       
CONECT   42   43  105                                                 
CONECT   43   37   42   49  106                                       
CONECT   44   49   49                                                 
CONECT   45   46   49  107                                            
CONECT   46   45   47   48  108                                       
CONECT   47   46   48  109  110                                       
CONECT   48   46   47  111  112                                       
CONECT   49   43   44   44   45                                       
CONECT   50    3                                                      
CONECT   51    5                                                      
CONECT   52    5                                                      
CONECT   53    6                                                      
CONECT   54    6                                                      
CONECT   55    7                                                      
CONECT   56    7                                                      
CONECT   57    8                                                      
CONECT   58    8                                                      
CONECT   59    9                                                      
CONECT   60    9                                                      
CONECT   61   10                                                      
CONECT   62   10                                                      
CONECT   63   15                                                      
CONECT   64   15                                                      
CONECT   65   15                                                      
CONECT   66   16                                                      
CONECT   67   16                                                      
CONECT   68   16                                                      
CONECT   69   17                                                      
CONECT   70   17                                                      
CONECT   71   17                                                      
CONECT   72   18                                                      
CONECT   73   19                                                      
CONECT   74   21                                                      
CONECT   75   21                                                      
CONECT   76   21                                                      
CONECT   77   22                                                      
CONECT   78   22                                                      
CONECT   79   22                                                      
CONECT   80   23                                                      
CONECT   81   23                                                      
CONECT   82   23                                                      
CONECT   83   27                                                      
CONECT   84   27                                                      
CONECT   85   28                                                      
CONECT   86   29                                                      
CONECT   87   30                                                      
CONECT   88   32                                                      
CONECT   89   32                                                      
CONECT   90   32                                                      
CONECT   91   33                                                      
CONECT   92   33                                                      
CONECT   93   33                                                      
CONECT   94   36                                                      
CONECT   95   37                                                      
CONECT   96   38                                                      
CONECT   97   38                                                      
CONECT   98   39                                                      
CONECT   99   39                                                      
CONECT  100   40                                                      
CONECT  101   40                                                      
CONECT  102   41                                                      
CONECT  103   41                                                      
CONECT  104   41                                                      
CONECT  105   42                                                      
CONECT  106   43                                                      
CONECT  107   45                                                      
CONECT  108   46                                                      
CONECT  109   47                                                      
CONECT  110   47                                                      
CONECT  111   48                                                      
CONECT  112   48                                                      
MASTER        0    0    0    0    0    0    0    0  112    0  112    0
END
