COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       2.150   1.092  -0.233  1.00  0.00           C  
HETATM    2  C   UNL     1       0.885   0.234  -0.478  1.00  0.00           C  
HETATM    3  CA  UNL     1       1.242  -1.112   0.113  1.00  0.00           C  
HETATM    4  O   UNL     1      -5.842   1.522  -0.938  1.00  0.00           O  
HETATM    5  C   UNL     1      -5.583   0.571  -0.231  1.00  0.00           C  
HETATM    6  N   UNL     1      -6.442   0.199   0.739  1.00  0.00           N  
HETATM    7  C   UNL     1      -7.688   0.943   0.939  1.00  0.00           C  
HETATM    8  C   UNL     1      -6.130  -0.950   1.593  1.00  0.00           C  
HETATM    9  C   UNL     1      -4.302  -0.195  -0.437  1.00  0.00           C  
HETATM   10  C   UNL     1      -3.227   0.271   0.576  1.00  0.00           C  
HETATM   11  N   UNL     1      -3.729   0.109  -1.765  1.00  0.00           N  
HETATM   12  C   UNL     1      -2.260   0.155  -1.644  1.00  0.00           C  
HETATM   13  C   UNL     1      -1.916  -0.110  -0.160  1.00  0.00           C  
HETATM   14  S   UNL     1      -0.545   0.947   0.381  1.00  0.00           S  
HETATM   15  C   UNL     1       0.506  -2.369  -0.161  1.00  0.00           C  
HETATM   16  O   UNL     1      -0.454  -2.360  -0.904  1.00  0.00           O  
HETATM   17  OXT UNL     1       0.901  -3.521   0.414  1.00  0.00           O  
HETATM   18  N   UNL     1       2.258  -1.026   0.876  1.00  0.00           N  
HETATM   19  C   UNL     1       3.076   1.069  -1.451  1.00  0.00           C  
HETATM   20  C   UNL     1       2.782   0.342   0.963  1.00  0.00           C  
HETATM   21  C   UNL     1       4.307   0.336   0.840  1.00  0.00           C  
HETATM   22  C   UNL     1       4.725  -0.628  -0.273  1.00  0.00           C  
HETATM   23  O   UNL     1       4.105  -1.898  -0.061  1.00  0.00           O  
HETATM   24  C   UNL     1       6.246  -0.794  -0.259  1.00  0.00           C  
HETATM   25  C   UNL     1       4.791   1.724   0.510  1.00  0.00           C  
HETATM   26  O   UNL     1       4.041   2.666   0.617  1.00  0.00           O  
HETATM   27  O   UNL     1       6.054   1.915   0.098  1.00  0.00           O  
HETATM   28  H   UNL     1       1.886   2.114   0.038  1.00  0.00           H  
HETATM   29  H   UNL     1       0.685   0.142  -1.545  1.00  0.00           H  
HETATM   30  H   UNL     1      -8.476   0.505   0.326  1.00  0.00           H  
HETATM   31  H   UNL     1      -7.976   0.894   1.989  1.00  0.00           H  
HETATM   32  H   UNL     1      -7.540   1.984   0.651  1.00  0.00           H  
HETATM   33  H   UNL     1      -5.574  -0.612   2.467  1.00  0.00           H  
HETATM   34  H   UNL     1      -7.056  -1.427   1.913  1.00  0.00           H  
HETATM   35  H   UNL     1      -5.527  -1.665   1.033  1.00  0.00           H  
HETATM   36  H   UNL     1      -4.480  -1.265  -0.336  1.00  0.00           H  
HETATM   37  H   UNL     1      -3.284   1.347   0.739  1.00  0.00           H  
HETATM   38  H   UNL     1      -3.317  -0.270   1.518  1.00  0.00           H  
HETATM   39  H   UNL     1      -4.089   0.980  -2.125  1.00  0.00           H  
HETATM   40  H   UNL     1      -1.811  -0.615  -2.272  1.00  0.00           H  
HETATM   41  H   UNL     1      -1.894   1.137  -1.943  1.00  0.00           H  
HETATM   42  H   UNL     1      -1.678  -1.162  -0.003  1.00  0.00           H  
HETATM   43  HXT UNL     1       0.390  -4.314   0.205  1.00  0.00           H  
HETATM   44  H   UNL     1       2.728   1.795  -2.186  1.00  0.00           H  
HETATM   45  H   UNL     1       4.090   1.323  -1.141  1.00  0.00           H  
HETATM   46  H   UNL     1       3.071   0.073  -1.893  1.00  0.00           H  
HETATM   47  H   UNL     1       2.479   0.804   1.902  1.00  0.00           H  
HETATM   48  H   UNL     1       4.746   0.013   1.784  1.00  0.00           H  
HETATM   49  H   UNL     1       4.412  -0.227  -1.237  1.00  0.00           H  
HETATM   50  H   UNL     1       4.339  -2.314   0.780  1.00  0.00           H  
HETATM   51  H   UNL     1       6.559  -1.195   0.706  1.00  0.00           H  
HETATM   52  H   UNL     1       6.544  -1.480  -1.051  1.00  0.00           H  
HETATM   53  H   UNL     1       6.719   0.175  -0.420  1.00  0.00           H  
HETATM   54  H   UNL     1       6.318   2.824  -0.102  1.00  0.00           H  
CONECT    1   19    2   20   28                                       
CONECT    2    1    3   14   29                                       
CONECT    3    2   15   18   18                                       
CONECT    4    5    5                                                 
CONECT    5    4    4    9    6                                       
CONECT    6    5    8    7                                            
CONECT    7    6   30   31   32                                       
CONECT    8    6   33   34   35                                       
CONECT    9   10   11    5   36                                       
CONECT   10   13    9   37   38                                       
CONECT   11   12    9   39                                            
CONECT   12   13   11   40   41                                       
CONECT   13   14   10   12   42                                       
CONECT   14    2   13                                                 
CONECT   15    3   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   43                                                 
CONECT   18    3    3   20                                            
CONECT   19    1   44   45   46                                       
CONECT   20    1   21   18   47                                       
CONECT   21   22   25   20   48                                       
CONECT   22   23   24   21   49                                       
CONECT   23   22   50                                                 
CONECT   24   22   51   52   53                                       
CONECT   25   26   26   21   27                                       
CONECT   26   25   25                                                 
CONECT   27   25   54                                                 
CONECT   28    1                                                      
CONECT   29    2                                                      
CONECT   30    7                                                      
CONECT   31    7                                                      
CONECT   32    7                                                      
CONECT   33    8                                                      
CONECT   34    8                                                      
CONECT   35    8                                                      
CONECT   36    9                                                      
CONECT   37   10                                                      
CONECT   38   10                                                      
CONECT   39   11                                                      
CONECT   40   12                                                      
CONECT   41   12                                                      
CONECT   42   13                                                      
CONECT   43   17                                                      
CONECT   44   19                                                      
CONECT   45   19                                                      
CONECT   46   19                                                      
CONECT   47   20                                                      
CONECT   48   21                                                      
CONECT   49   22                                                      
CONECT   50   23                                                      
CONECT   51   24                                                      
CONECT   52   24                                                      
CONECT   53   24                                                      
CONECT   54   27                                                      
MASTER        0    0    0    0    0    0    0    0   54    0   54    0
END
