COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1      -2.415   1.215  -1.963  1.00  0.00           O  
HETATM    2  S   UNL     1      -3.392   1.681  -1.042  1.00  0.00           S  
HETATM    3  O   UNL     1      -3.946   2.989  -1.091  1.00  0.00           O  
HETATM    4  C   UNL     1      -4.748   0.561  -1.146  1.00  0.00           C  
HETATM    5  C   UNL     1      -4.543  -0.729  -1.601  1.00  0.00           C  
HETATM    6  C   UNL     1      -5.601  -1.612  -1.679  1.00  0.00           C  
HETATM    7  C   UNL     1      -6.014   0.975  -0.769  1.00  0.00           C  
HETATM    8  C   UNL     1      -7.080   0.102  -0.848  1.00  0.00           C  
HETATM    9  C   UNL     1      -6.878  -1.201  -1.300  1.00  0.00           C  
HETATM   10  B   UNL     1      -8.085  -2.200  -1.387  1.00  0.00           B  
HETATM   11  O   UNL     1      -7.878  -3.526  -1.852  1.00  0.00           O  
HETATM   12  O   UNL     1      -9.385  -1.779  -1.000  1.00  0.00           O  
HETATM   13  N   UNL     1      -2.730   1.510   0.467  1.00  0.00           N  
HETATM   14  C   UNL     1      -3.214   2.334   1.576  1.00  0.00           C  
HETATM   15  C   UNL     1      -4.314   1.582   2.329  1.00  0.00           C  
HETATM   16  C   UNL     1      -3.731   0.307   2.942  1.00  0.00           C  
HETATM   17  C   UNL     1      -4.873   2.473   3.440  1.00  0.00           C  
HETATM   18  C   UNL     1      -1.661   0.534   0.691  1.00  0.00           C  
HETATM   19  C   UNL     1      -0.303   1.225   0.551  1.00  0.00           C  
HETATM   20  O   UNL     1      -0.153   2.195   1.589  1.00  0.00           O  
HETATM   21  C   UNL     1       0.813   0.183   0.662  1.00  0.00           C  
HETATM   22  C   UNL     1       0.809  -0.421   2.067  1.00  0.00           C  
HETATM   23  C   UNL     1       1.825  -1.531   2.140  1.00  0.00           C  
HETATM   24  C   UNL     1       3.127  -1.254   2.513  1.00  0.00           C  
HETATM   25  C   UNL     1       4.059  -2.273   2.579  1.00  0.00           C  
HETATM   26  C   UNL     1       3.690  -3.569   2.271  1.00  0.00           C  
HETATM   27  C   UNL     1       2.388  -3.846   1.898  1.00  0.00           C  
HETATM   28  C   UNL     1       1.454  -2.828   1.838  1.00  0.00           C  
HETATM   29  N   UNL     1       2.106   0.824   0.409  1.00  0.00           N  
HETATM   30  C   UNL     1       3.144   0.092  -0.043  1.00  0.00           C  
HETATM   31  O   UNL     1       3.007  -1.099  -0.240  1.00  0.00           O  
HETATM   32  O   UNL     1       4.332   0.681  -0.275  1.00  0.00           O  
HETATM   33  C   UNL     1       5.405  -0.168  -0.760  1.00  0.00           C  
HETATM   34  C   UNL     1       5.376  -0.191  -2.290  1.00  0.00           C  
HETATM   35  C   UNL     1       6.563  -1.033  -2.774  1.00  0.00           C  
HETATM   36  O   UNL     1       7.767  -0.416  -2.326  1.00  0.00           O  
HETATM   37  C   UNL     1       7.937  -0.337  -0.910  1.00  0.00           C  
HETATM   38  C   UNL     1       6.730   0.364  -0.255  1.00  0.00           C  
HETATM   39  C   UNL     1       6.943   1.839  -0.647  1.00  0.00           C  
HETATM   40  O   UNL     1       9.010   0.616  -0.682  1.00  0.00           O  
HETATM   41  C   UNL     1       8.458   1.921  -0.937  1.00  0.00           C  
HETATM   42  H   UNL     1      -3.554  -1.047  -1.895  1.00  0.00           H  
HETATM   43  H   UNL     1      -5.440  -2.619  -2.034  1.00  0.00           H  
HETATM   44  H   UNL     1      -6.167   1.982  -0.411  1.00  0.00           H  
HETATM   45  H   UNL     1      -8.067   0.426  -0.553  1.00  0.00           H  
HETATM   46  H   UNL     1      -8.680  -4.066  -1.871  1.00  0.00           H  
HETATM   47  H   UNL     1     -10.063  -2.463  -1.088  1.00  0.00           H  
HETATM   48  H   UNL     1      -2.390   2.549   2.257  1.00  0.00           H  
HETATM   49  H   UNL     1      -3.616   3.270   1.186  1.00  0.00           H  
HETATM   50  H   UNL     1      -5.114   1.320   1.637  1.00  0.00           H  
HETATM   51  H   UNL     1      -4.478  -0.162   3.583  1.00  0.00           H  
HETATM   52  H   UNL     1      -3.451  -0.383   2.146  1.00  0.00           H  
HETATM   53  H   UNL     1      -2.851   0.557   3.533  1.00  0.00           H  
HETATM   54  H   UNL     1      -5.287   3.381   3.003  1.00  0.00           H  
HETATM   55  H   UNL     1      -5.656   1.937   3.976  1.00  0.00           H  
HETATM   56  H   UNL     1      -4.073   2.735   4.133  1.00  0.00           H  
HETATM   57  H   UNL     1      -1.754   0.117   1.694  1.00  0.00           H  
HETATM   58  H   UNL     1      -1.739  -0.266  -0.045  1.00  0.00           H  
HETATM   59  H   UNL     1      -0.244   1.718  -0.419  1.00  0.00           H  
HETATM   60  H   UNL     1      -0.194   1.827   2.482  1.00  0.00           H  
HETATM   61  H   UNL     1       0.648  -0.605  -0.073  1.00  0.00           H  
HETATM   62  H   UNL     1       1.061   0.351   2.795  1.00  0.00           H  
HETATM   63  H   UNL     1      -0.181  -0.819   2.289  1.00  0.00           H  
HETATM   64  H   UNL     1       3.416  -0.241   2.753  1.00  0.00           H  
HETATM   65  H   UNL     1       5.076  -2.056   2.871  1.00  0.00           H  
HETATM   66  H   UNL     1       4.419  -4.364   2.318  1.00  0.00           H  
HETATM   67  H   UNL     1       2.099  -4.859   1.658  1.00  0.00           H  
HETATM   68  H   UNL     1       0.437  -3.045   1.546  1.00  0.00           H  
HETATM   69  H   UNL     1       2.215   1.775   0.567  1.00  0.00           H  
HETATM   70  H   UNL     1       5.259  -1.181  -0.384  1.00  0.00           H  
HETATM   71  H   UNL     1       4.443  -0.637  -2.635  1.00  0.00           H  
HETATM   72  H   UNL     1       5.464   0.825  -2.675  1.00  0.00           H  
HETATM   73  H   UNL     1       6.491  -2.039  -2.361  1.00  0.00           H  
HETATM   74  H   UNL     1       6.557  -1.083  -3.863  1.00  0.00           H  
HETATM   75  H   UNL     1       8.147  -1.311  -0.468  1.00  0.00           H  
HETATM   76  H   UNL     1       6.782   0.256   0.828  1.00  0.00           H  
HETATM   77  H   UNL     1       6.368   2.086  -1.539  1.00  0.00           H  
HETATM   78  H   UNL     1       6.675   2.498   0.178  1.00  0.00           H  
HETATM   79  H   UNL     1       8.622   2.195  -1.980  1.00  0.00           H  
HETATM   80  H   UNL     1       8.922   2.656  -0.280  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    4    3                                       
CONECT    2    3   13                                                 
CONECT    3    2    2                                                 
CONECT    4    5    7    7    2                                       
CONECT    5    6    6    4   42                                       
CONECT    6    5    5    9   43                                       
CONECT    7    4    4    8   44                                       
CONECT    8    9    9    7   45                                       
CONECT    9    6   10    8    8                                       
CONECT   10   12    9   11                                            
CONECT   11   10   46                                                 
CONECT   12   10   47                                                 
CONECT   13    2   18   14                                            
CONECT   14   13   15   48   49                                       
CONECT   15   14   17   16   50                                       
CONECT   16   15   51   52   53                                       
CONECT   17   15   54   55   56                                       
CONECT   18   13   19   57   58                                       
CONECT   19   21   18   20   59                                       
CONECT   20   19   60                                                 
CONECT   21   22   29   19   61                                       
CONECT   22   23   21   62   63                                       
CONECT   23   28   28   24   22                                       
CONECT   24   25   25   23   64                                       
CONECT   25   26   24   24   65                                       
CONECT   26   27   27   25   66                                       
CONECT   27   26   26   28   67                                       
CONECT   28   27   23   23   68                                       
CONECT   29   21   30   69                                            
CONECT   30   31   31   29   32                                       
CONECT   31   30   30                                                 
CONECT   32   30   33                                                 
CONECT   33   38   32   34   70                                       
CONECT   34   33   35   71   72                                       
CONECT   35   34   36   73   74                                       
CONECT   36   37   35                                                 
CONECT   37   38   40   36   75                                       
CONECT   38   39   33   37   76                                       
CONECT   39   41   38   77   78                                       
CONECT   40   41   37                                                 
CONECT   41   39   40   79   80                                       
CONECT   42    5                                                      
CONECT   43    6                                                      
CONECT   44    7                                                      
CONECT   45    8                                                      
CONECT   46   11                                                      
CONECT   47   12                                                      
CONECT   48   14                                                      
CONECT   49   14                                                      
CONECT   50   15                                                      
CONECT   51   16                                                      
CONECT   52   16                                                      
CONECT   53   16                                                      
CONECT   54   17                                                      
CONECT   55   17                                                      
CONECT   56   17                                                      
CONECT   57   18                                                      
CONECT   58   18                                                      
CONECT   59   19                                                      
CONECT   60   20                                                      
CONECT   61   21                                                      
CONECT   62   22                                                      
CONECT   63   22                                                      
CONECT   64   24                                                      
CONECT   65   25                                                      
CONECT   66   26                                                      
CONECT   67   27                                                      
CONECT   68   28                                                      
CONECT   69   29                                                      
CONECT   70   33                                                      
CONECT   71   34                                                      
CONECT   72   34                                                      
CONECT   73   35                                                      
CONECT   74   35                                                      
CONECT   75   37                                                      
CONECT   76   38                                                      
CONECT   77   39                                                      
CONECT   78   39                                                      
CONECT   79   41                                                      
CONECT   80   41                                                      
MASTER        0    0    0    0    0    0    0    0   80    0   80    0
END
