COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  S   UNL     1      -8.166   1.055  -0.244  1.00  0.00           S  
HETATM    2  N   UNL     1      -7.386  -0.958  -1.536  1.00  0.00           N  
HETATM    3  C   UNL     1      -8.485  -0.453  -1.089  1.00  0.00           C  
HETATM    4  N   UNL     1      -9.734  -1.016  -1.252  1.00  0.00           N  
HETATM    5  C   UNL     1      -9.879  -2.281  -1.978  1.00  0.00           C  
HETATM    6  C   UNL     1     -11.098  -3.147  -1.653  1.00  0.00           C  
HETATM    7  C   UNL     1     -11.028  -2.391  -2.982  1.00  0.00           C  
HETATM    8  C   UNL     1      -6.241  -0.288  -1.296  1.00  0.00           C  
HETATM    9  C   UNL     1      -6.443   0.892  -0.573  1.00  0.00           C  
HETATM   10  C   UNL     1      -5.365   1.707  -0.239  1.00  0.00           C  
HETATM   11  C   UNL     1      -4.088   1.356  -0.618  1.00  0.00           C  
HETATM   12  C   UNL     1      -3.874   0.189  -1.336  1.00  0.00           C  
HETATM   13  C   UNL     1      -4.925  -0.626  -1.673  1.00  0.00           C  
HETATM   14  S   UNL     1      -2.727   2.392  -0.194  1.00  0.00           S  
HETATM   15  O   UNL     1      -1.760   2.226  -1.222  1.00  0.00           O  
HETATM   16  O   UNL     1      -3.278   3.653   0.160  1.00  0.00           O  
HETATM   17  N   UNL     1      -2.052   1.773   1.186  1.00  0.00           N  
HETATM   18  C   UNL     1      -2.430   2.316   2.493  1.00  0.00           C  
HETATM   19  C   UNL     1      -3.170   1.244   3.296  1.00  0.00           C  
HETATM   20  C   UNL     1      -3.490   1.783   4.692  1.00  0.00           C  
HETATM   21  C   UNL     1      -4.471   0.877   2.580  1.00  0.00           C  
HETATM   22  C   UNL     1      -1.077   0.683   1.100  1.00  0.00           C  
HETATM   23  C   UNL     1       0.338   1.263   1.104  1.00  0.00           C  
HETATM   24  O   UNL     1       0.590   1.896   2.360  1.00  0.00           O  
HETATM   25  C   UNL     1       1.352   0.137   0.889  1.00  0.00           C  
HETATM   26  N   UNL     1       2.697   0.706   0.774  1.00  0.00           N  
HETATM   27  C   UNL     1       3.656   0.038   0.104  1.00  0.00           C  
HETATM   28  O   UNL     1       3.406  -1.037  -0.404  1.00  0.00           O  
HETATM   29  O   UNL     1       4.893   0.561  -0.002  1.00  0.00           O  
HETATM   30  C   UNL     1       1.305  -0.825   2.077  1.00  0.00           C  
HETATM   31  C   UNL     1       3.538  -1.948   2.198  1.00  0.00           C  
HETATM   32  C   UNL     1       4.371  -3.028   1.958  1.00  0.00           C  
HETATM   33  C   UNL     1       3.876  -4.157   1.328  1.00  0.00           C  
HETATM   34  C   UNL     1       2.549  -4.206   0.940  1.00  0.00           C  
HETATM   35  C   UNL     1       1.717  -3.125   1.181  1.00  0.00           C  
HETATM   36  C   UNL     1       2.213  -1.998   1.810  1.00  0.00           C  
HETATM   37  F   UNL     1       5.667  -2.979   2.338  1.00  0.00           F  
HETATM   38  F   UNL     1       2.065  -5.307   0.324  1.00  0.00           F  
HETATM   39  C   UNL     1       5.876  -0.215  -0.737  1.00  0.00           C  
HETATM   40  C   UNL     1       7.314   0.142  -0.276  1.00  0.00           C  
HETATM   41  C   UNL     1       8.199  -0.150  -1.467  1.00  0.00           C  
HETATM   42  C   UNL     1       9.262   0.874  -1.830  1.00  0.00           C  
HETATM   43  O   UNL     1       9.257   0.936  -3.279  1.00  0.00           O  
HETATM   44  C   UNL     1       7.864   0.843  -3.657  1.00  0.00           C  
HETATM   45  C   UNL     1       7.285  -0.236  -2.718  1.00  0.00           C  
HETATM   46  C   UNL     1       5.885   0.188  -2.234  1.00  0.00           C  
HETATM   47  C   UNL     1       7.323   1.566   0.237  1.00  0.00           C  
HETATM   48  C   UNL     1       8.697   2.209   0.064  1.00  0.00           C  
HETATM   49  O   UNL     1       9.000   2.179  -1.334  1.00  0.00           O  
HETATM   50  H   UNL     1     -10.517  -0.576  -0.886  1.00  0.00           H  
HETATM   51  H   UNL     1      -8.948  -2.793  -2.220  1.00  0.00           H  
HETATM   52  H   UNL     1     -10.968  -4.229  -1.682  1.00  0.00           H  
HETATM   53  H   UNL     1     -11.792  -2.776  -0.899  1.00  0.00           H  
HETATM   54  H   UNL     1     -11.677  -1.524  -3.102  1.00  0.00           H  
HETATM   55  H   UNL     1     -10.853  -2.976  -3.885  1.00  0.00           H  
HETATM   56  H   UNL     1      -5.530   2.616   0.320  1.00  0.00           H  
HETATM   57  H   UNL     1      -2.871  -0.081  -1.632  1.00  0.00           H  
HETATM   58  H   UNL     1      -4.743  -1.533  -2.232  1.00  0.00           H  
HETATM   59  H   UNL     1      -1.533   2.620   3.033  1.00  0.00           H  
HETATM   60  H   UNL     1      -3.081   3.179   2.354  1.00  0.00           H  
HETATM   61  H   UNL     1      -2.541   0.358   3.384  1.00  0.00           H  
HETATM   62  H   UNL     1      -4.119   2.669   4.604  1.00  0.00           H  
HETATM   63  H   UNL     1      -4.017   1.019   5.264  1.00  0.00           H  
HETATM   64  H   UNL     1      -2.563   2.044   5.202  1.00  0.00           H  
HETATM   65  H   UNL     1      -5.038   1.784   2.369  1.00  0.00           H  
HETATM   66  H   UNL     1      -4.239   0.368   1.644  1.00  0.00           H  
HETATM   67  H   UNL     1      -5.062   0.218   3.215  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.200   0.017   1.954  1.00  0.00           H  
HETATM   69  H   UNL     1      -1.238   0.124   0.178  1.00  0.00           H  
HETATM   70  H   UNL     1       0.433   1.996   0.303  1.00  0.00           H  
HETATM   71  H   UNL     1       0.522   1.303   3.121  1.00  0.00           H  
HETATM   72  H   UNL     1       1.106  -0.402  -0.026  1.00  0.00           H  
HETATM   73  H   UNL     1       2.897   1.564   1.179  1.00  0.00           H  
HETATM   74  H   UNL     1       1.636  -0.307   2.977  1.00  0.00           H  
HETATM   75  H   UNL     1       0.284  -1.180   2.217  1.00  0.00           H  
HETATM   76  H   UNL     1       3.923  -1.069   2.694  1.00  0.00           H  
HETATM   77  H   UNL     1       4.526  -4.999   1.140  1.00  0.00           H  
HETATM   78  H   UNL     1       0.681  -3.163   0.878  1.00  0.00           H  
HETATM   79  H   UNL     1       5.685  -1.282  -0.625  1.00  0.00           H  
HETATM   80  H   UNL     1       7.596  -0.518   0.545  1.00  0.00           H  
HETATM   81  H   UNL     1       8.675  -1.120  -1.326  1.00  0.00           H  
HETATM   82  H   UNL     1      10.236   0.535  -1.479  1.00  0.00           H  
HETATM   83  H   UNL     1       7.362   1.797  -3.497  1.00  0.00           H  
HETATM   84  H   UNL     1       7.772   0.535  -4.698  1.00  0.00           H  
HETATM   85  H   UNL     1       7.291  -1.227  -3.172  1.00  0.00           H  
HETATM   86  H   UNL     1       5.111  -0.351  -2.780  1.00  0.00           H  
HETATM   87  H   UNL     1       5.752   1.264  -2.342  1.00  0.00           H  
HETATM   88  H   UNL     1       6.584   2.148  -0.314  1.00  0.00           H  
HETATM   89  H   UNL     1       7.059   1.566   1.295  1.00  0.00           H  
HETATM   90  H   UNL     1       8.672   3.240   0.418  1.00  0.00           H  
HETATM   91  H   UNL     1       9.445   1.642   0.619  1.00  0.00           H  
CONECT    1    3    9                                                 
CONECT    2    8    3    3                                            
CONECT    3    2    2    4    1                                       
CONECT    4    3    5   50                                            
CONECT    5    4    7    6   51                                       
CONECT    6    7    5   52   53                                       
CONECT    7    5    6   54   55                                       
CONECT    8   13    2    9    9                                       
CONECT    9    8    8    1   10                                       
CONECT   10   11   11    9   56                                       
CONECT   11   12   10   10   14                                       
CONECT   12   13   13   11   57                                       
CONECT   13   12   12    8   58                                       
CONECT   14   15   15   11   16                                       
CONECT   14   16   17                                                 
CONECT   15   14   14                                                 
CONECT   16   14   14                                                 
CONECT   17   14   22   18                                            
CONECT   18   17   19   59   60                                       
CONECT   19   18   20   21   61                                       
CONECT   20   19   62   63   64                                       
CONECT   21   19   65   66   67                                       
CONECT   22   17   23   68   69                                       
CONECT   23   25   22   24   70                                       
CONECT   24   23   71                                                 
CONECT   25   30   26   23   72                                       
CONECT   26   25   27   73                                            
CONECT   27   28   28   26   29                                       
CONECT   28   27   27                                                 
CONECT   29   27   39                                                 
CONECT   30   36   25   74   75                                       
CONECT   31   32   32   36   76                                       
CONECT   32   33   37   31   31                                       
CONECT   33   34   34   32   77                                       
CONECT   34   38   33   33   35                                       
CONECT   35   34   36   36   78                                       
CONECT   36   35   35   31   30                                       
CONECT   37   32                                                      
CONECT   38   34                                                      
CONECT   39   40   29   46   79                                       
CONECT   40   47   39   41   80                                       
CONECT   41   40   42   45   81                                       
CONECT   42   49   41   43   82                                       
CONECT   43   42   44                                                 
CONECT   44   45   43   83   84                                       
CONECT   45   41   46   44   85                                       
CONECT   46   39   45   86   87                                       
CONECT   47   48   40   88   89                                       
CONECT   48   47   49   90   91                                       
CONECT   49   48   42                                                 
CONECT   50    4                                                      
CONECT   51    5                                                      
CONECT   52    6                                                      
CONECT   53    6                                                      
CONECT   54    7                                                      
CONECT   55    7                                                      
CONECT   56   10                                                      
CONECT   57   12                                                      
CONECT   58   13                                                      
CONECT   59   18                                                      
CONECT   60   18                                                      
CONECT   61   19                                                      
CONECT   62   20                                                      
CONECT   63   20                                                      
CONECT   64   20                                                      
CONECT   65   21                                                      
CONECT   66   21                                                      
CONECT   67   21                                                      
CONECT   68   22                                                      
CONECT   69   22                                                      
CONECT   70   23                                                      
CONECT   71   24                                                      
CONECT   72   25                                                      
CONECT   73   26                                                      
CONECT   74   30                                                      
CONECT   75   30                                                      
CONECT   76   31                                                      
CONECT   77   33                                                      
CONECT   78   35                                                      
CONECT   79   39                                                      
CONECT   80   40                                                      
CONECT   81   41                                                      
CONECT   82   42                                                      
CONECT   83   44                                                      
CONECT   84   44                                                      
CONECT   85   45                                                      
CONECT   86   46                                                      
CONECT   87   46                                                      
CONECT   88   47                                                      
CONECT   89   47                                                      
CONECT   90   48                                                      
CONECT   91   48                                                      
MASTER        0    0    0    0    0    0    0    0   91    0   91    0
END
