COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1       0.855  -2.260  -0.525  1.00  0.00           O  
HETATM    2  C   UNL     1       0.909  -1.162  -0.005  1.00  0.00           C  
HETATM    3  C   UNL     1       2.204  -0.455   0.098  1.00  0.00           C  
HETATM    4  C   UNL     1       2.260   0.821   0.654  1.00  0.00           C  
HETATM    5  C   UNL     1       3.373  -1.069  -0.355  1.00  0.00           C  
HETATM    6  C   UNL     1       4.588  -0.407  -0.258  1.00  0.00           C  
HETATM    7  N   UNL     1       5.757  -1.024  -0.713  1.00  0.00           N  
HETATM    8  C   UNL     1       6.148  -2.356  -0.228  1.00  0.00           C  
HETATM    9  C   UNL     1       6.291  -3.308  -1.414  1.00  0.00           C  
HETATM   10  C   UNL     1       7.428  -2.862  -2.329  1.00  0.00           C  
HETATM   11  C   UNL     1       7.030  -1.574  -3.060  1.00  0.00           C  
HETATM   12  S   UNL     1       6.743  -0.276  -1.825  1.00  0.00           S  
HETATM   13  O   UNL     1       5.944   0.766  -2.368  1.00  0.00           O  
HETATM   14  O   UNL     1       7.938   0.007  -1.109  1.00  0.00           O  
HETATM   15  C   UNL     1       4.646   0.867   0.289  1.00  0.00           C  
HETATM   16  C   UNL     1       3.482   1.483   0.750  1.00  0.00           C  
HETATM   17  C   UNL     1       3.545   2.838   1.339  1.00  0.00           C  
HETATM   18  N   UNL     1       2.687   3.793   0.928  1.00  0.00           N  
HETATM   19  C   UNL     1       2.822   5.164   1.426  1.00  0.00           C  
HETATM   20  C   UNL     1       3.745   5.955   0.497  1.00  0.00           C  
HETATM   21  C   UNL     1       3.887   7.387   1.018  1.00  0.00           C  
HETATM   22  C   UNL     1       1.618   3.459  -0.017  1.00  0.00           C  
HETATM   23  C   UNL     1       0.311   3.240   0.748  1.00  0.00           C  
HETATM   24  C   UNL     1      -0.766   2.736  -0.216  1.00  0.00           C  
HETATM   25  O   UNL     1       4.371   3.092   2.193  1.00  0.00           O  
HETATM   26  N   UNL     1      -0.213  -0.586   0.471  1.00  0.00           N  
HETATM   27  C   UNL     1      -1.480  -1.321   0.447  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.666  -2.062   1.772  1.00  0.00           C  
HETATM   29  C   UNL     1      -0.597  -3.115   1.913  1.00  0.00           C  
HETATM   30  C   UNL     1       0.605  -2.804   2.521  1.00  0.00           C  
HETATM   31  C   UNL     1       1.585  -3.770   2.650  1.00  0.00           C  
HETATM   32  C   UNL     1       1.363  -5.048   2.171  1.00  0.00           C  
HETATM   33  C   UNL     1       0.161  -5.359   1.564  1.00  0.00           C  
HETATM   34  C   UNL     1      -0.821  -4.394   1.439  1.00  0.00           C  
HETATM   35  C   UNL     1      -2.635  -0.338   0.246  1.00  0.00           C  
HETATM   36  O   UNL     1      -2.697   0.558   1.357  1.00  0.00           O  
HETATM   37  C   UNL     1      -3.951  -1.111   0.141  1.00  0.00           C  
HETATM   38  N   UNL     1      -5.043  -0.180  -0.171  1.00  0.00           N  
HETATM   39  C   UNL     1      -6.325  -0.889  -0.280  1.00  0.00           C  
HETATM   40  C   UNL     1      -6.237  -1.933  -1.395  1.00  0.00           C  
HETATM   41  C   UNL     1      -6.637  -1.585   1.047  1.00  0.00           C  
HETATM   42  C   UNL     1      -7.419   0.097  -0.600  1.00  0.00           C  
HETATM   43  C   UNL     1      -7.119   1.439  -0.743  1.00  0.00           C  
HETATM   44  C   UNL     1      -8.121   2.346  -1.036  1.00  0.00           C  
HETATM   45  C   UNL     1      -9.424   1.913  -1.188  1.00  0.00           C  
HETATM   46  C   UNL     1      -9.727   0.566  -1.046  1.00  0.00           C  
HETATM   47  C   UNL     1      -8.719  -0.343  -0.756  1.00  0.00           C  
HETATM   48  O   UNL     1     -11.008   0.138  -1.194  1.00  0.00           O  
HETATM   49  C   UNL     1     -11.993   1.128  -1.496  1.00  0.00           C  
HETATM   50  H   UNL     1      -0.181   0.314   0.830  1.00  0.00           H  
HETATM   51  H   UNL     1       1.357   1.297   1.009  1.00  0.00           H  
HETATM   52  H   UNL     1       3.331  -2.060  -0.782  1.00  0.00           H  
HETATM   53  H   UNL     1       5.594   1.379   0.363  1.00  0.00           H  
HETATM   54  H   UNL     1       7.100  -2.285   0.299  1.00  0.00           H  
HETATM   55  H   UNL     1       5.384  -2.734   0.451  1.00  0.00           H  
HETATM   56  H   UNL     1       6.500  -4.312  -1.044  1.00  0.00           H  
HETATM   57  H   UNL     1       5.359  -3.321  -1.979  1.00  0.00           H  
HETATM   58  H   UNL     1       8.323  -2.678  -1.734  1.00  0.00           H  
HETATM   59  H   UNL     1       7.634  -3.644  -3.059  1.00  0.00           H  
HETATM   60  H   UNL     1       7.833  -1.271  -3.733  1.00  0.00           H  
HETATM   61  H   UNL     1       6.117  -1.743  -3.630  1.00  0.00           H  
HETATM   62  H   UNL     1       1.841   5.639   1.454  1.00  0.00           H  
HETATM   63  H   UNL     1       3.246   5.145   2.430  1.00  0.00           H  
HETATM   64  H   UNL     1       1.491   4.277  -0.726  1.00  0.00           H  
HETATM   65  H   UNL     1       1.880   2.548  -0.556  1.00  0.00           H  
HETATM   66  H   UNL     1       4.726   5.480   0.469  1.00  0.00           H  
HETATM   67  H   UNL     1       3.322   5.973  -0.507  1.00  0.00           H  
HETATM   68  H   UNL     1       4.310   7.368   2.022  1.00  0.00           H  
HETATM   69  H   UNL     1       4.545   7.950   0.356  1.00  0.00           H  
HETATM   70  H   UNL     1       2.906   7.862   1.046  1.00  0.00           H  
HETATM   71  H   UNL     1       0.469   2.502   1.534  1.00  0.00           H  
HETATM   72  H   UNL     1      -0.012   4.181   1.193  1.00  0.00           H  
HETATM   73  H   UNL     1      -1.716   2.655   0.311  1.00  0.00           H  
HETATM   74  H   UNL     1      -0.868   3.437  -1.045  1.00  0.00           H  
HETATM   75  H   UNL     1      -0.479   1.757  -0.601  1.00  0.00           H  
HETATM   76  H   UNL     1      -1.468  -2.039  -0.373  1.00  0.00           H  
HETATM   77  H   UNL     1      -1.589  -1.354   2.598  1.00  0.00           H  
HETATM   78  H   UNL     1      -2.647  -2.535   1.789  1.00  0.00           H  
HETATM   79  H   UNL     1      -2.474   0.231  -0.670  1.00  0.00           H  
HETATM   80  H   UNL     1       0.778  -1.806   2.895  1.00  0.00           H  
HETATM   81  H   UNL     1      -1.762  -4.638   0.967  1.00  0.00           H  
HETATM   82  H   UNL     1       2.524  -3.527   3.125  1.00  0.00           H  
HETATM   83  H   UNL     1       2.129  -5.802   2.271  1.00  0.00           H  
HETATM   84  H   UNL     1      -0.012  -6.357   1.189  1.00  0.00           H  
HETATM   85  H   UNL     1      -2.839   0.121   2.208  1.00  0.00           H  
HETATM   86  H   UNL     1      -3.872  -1.857  -0.651  1.00  0.00           H  
HETATM   87  H   UNL     1      -4.157  -1.608   1.089  1.00  0.00           H  
HETATM   88  H   UNL     1      -5.095   0.558   0.514  1.00  0.00           H  
HETATM   89  H   UNL     1      -5.446  -2.646  -1.163  1.00  0.00           H  
HETATM   90  H   UNL     1      -7.188  -2.460  -1.476  1.00  0.00           H  
HETATM   91  H   UNL     1      -6.015  -1.438  -2.340  1.00  0.00           H  
HETATM   92  H   UNL     1      -6.700  -0.841   1.841  1.00  0.00           H  
HETATM   93  H   UNL     1      -7.588  -2.111   0.966  1.00  0.00           H  
HETATM   94  H   UNL     1      -5.846  -2.298   1.278  1.00  0.00           H  
HETATM   95  H   UNL     1      -6.101   1.780  -0.624  1.00  0.00           H  
HETATM   96  H   UNL     1      -8.952  -1.392  -0.649  1.00  0.00           H  
HETATM   97  H   UNL     1      -7.884   3.394  -1.146  1.00  0.00           H  
HETATM   98  H   UNL     1     -10.206   2.621  -1.416  1.00  0.00           H  
HETATM   99  H   UNL     1     -12.022   1.867  -0.695  1.00  0.00           H  
HETATM  100  H   UNL     1     -11.738   1.620  -2.435  1.00  0.00           H  
HETATM  101  H   UNL     1     -12.969   0.654  -1.588  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    3   26                                       
CONECT    3    2    4    5    5                                       
CONECT    4    3   16   16   51                                       
CONECT    5    3    3    6   52                                       
CONECT    6    5    7   15   15                                       
CONECT    7    6    8   12                                            
CONECT    8    7    9   54   55                                       
CONECT    9    8   10   56   57                                       
CONECT   10    9   11   58   59                                       
CONECT   11   10   12   60   61                                       
CONECT   12    7   11   13   13                                       
CONECT   12   14   14                                                 
CONECT   13   12   12                                                 
CONECT   14   12   12                                                 
CONECT   15    6    6   16   53                                       
CONECT   16    4    4   15   17                                       
CONECT   17   16   18   25   25                                       
CONECT   18   17   19   22                                            
CONECT   19   18   20   62   63                                       
CONECT   20   19   21   66   67                                       
CONECT   21   20   68   69   70                                       
CONECT   22   18   23   64   65                                       
CONECT   23   22   24   71   72                                       
CONECT   24   23   73   74   75                                       
CONECT   25   17   17                                                 
CONECT   26    2   27   50                                            
CONECT   27   26   28   35   76                                       
CONECT   28   27   29   77   78                                       
CONECT   29   28   30   34   34                                       
CONECT   30   29   31   31   80                                       
CONECT   31   30   30   32   82                                       
CONECT   32   31   33   33   83                                       
CONECT   33   32   32   34   84                                       
CONECT   34   29   29   33   81                                       
CONECT   35   27   36   37   79                                       
CONECT   36   35   85                                                 
CONECT   37   35   38   86   87                                       
CONECT   38   37   39   88                                            
CONECT   39   38   40   41   42                                       
CONECT   40   39   89   90   91                                       
CONECT   41   39   92   93   94                                       
CONECT   42   39   43   47   47                                       
CONECT   43   42   44   44   95                                       
CONECT   44   43   43   45   97                                       
CONECT   45   44   46   46   98                                       
CONECT   46   45   45   47   48                                       
CONECT   47   42   42   46   96                                       
CONECT   48   46   49                                                 
CONECT   49   48   99  100  101                                       
CONECT   50   26                                                      
CONECT   51    4                                                      
CONECT   52    5                                                      
CONECT   53   15                                                      
CONECT   54    8                                                      
CONECT   55    8                                                      
CONECT   56    9                                                      
CONECT   57    9                                                      
CONECT   58   10                                                      
CONECT   59   10                                                      
CONECT   60   11                                                      
CONECT   61   11                                                      
CONECT   62   19                                                      
CONECT   63   19                                                      
CONECT   64   22                                                      
CONECT   65   22                                                      
CONECT   66   20                                                      
CONECT   67   20                                                      
CONECT   68   21                                                      
CONECT   69   21                                                      
CONECT   70   21                                                      
CONECT   71   23                                                      
CONECT   72   23                                                      
CONECT   73   24                                                      
CONECT   74   24                                                      
CONECT   75   24                                                      
CONECT   76   27                                                      
CONECT   77   28                                                      
CONECT   78   28                                                      
CONECT   79   35                                                      
CONECT   80   30                                                      
CONECT   81   34                                                      
CONECT   82   31                                                      
CONECT   83   32                                                      
CONECT   84   33                                                      
CONECT   85   36                                                      
CONECT   86   37                                                      
CONECT   87   37                                                      
CONECT   88   38                                                      
CONECT   89   40                                                      
CONECT   90   40                                                      
CONECT   91   40                                                      
CONECT   92   41                                                      
CONECT   93   41                                                      
CONECT   94   41                                                      
CONECT   95   43                                                      
CONECT   96   47                                                      
CONECT   97   44                                                      
CONECT   98   45                                                      
CONECT   99   49                                                      
CONECT  100   49                                                      
CONECT  101   49                                                      
MASTER        0    0    0    0    0    0    0    0  101    0  101    0
END
