COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       2.969  -0.756  -0.006  1.00  0.00           C  
HETATM    2  CA  UNL     1       4.196  -1.403  -0.691  1.00  0.00           C  
HETATM    3  C   UNL     1       4.445  -2.779  -0.129  1.00  0.00           C  
HETATM    4  C   UNL     1       4.939   0.628   0.036  1.00  0.00           C  
HETATM    5  C   UNL     1       3.430   0.719   0.083  1.00  0.00           C  
HETATM    6  C   UNL     1       2.902   1.519  -1.110  1.00  0.00           C  
HETATM    7  C   UNL     1       5.871   1.745   0.431  1.00  0.00           C  
HETATM    8  C   UNL     1       7.317   1.247   0.372  1.00  0.00           C  
HETATM    9  C   UNL     1       8.263   2.381   0.772  1.00  0.00           C  
HETATM   10  C   UNL     1       5.699   2.902  -0.519  1.00  0.00           C  
HETATM   11  N   UNL     1       5.320  -0.513  -0.378  1.00  0.00           N  
HETATM   12  OXT UNL     1       3.793  -3.838  -0.634  1.00  0.00           O  
HETATM   13  O   UNL     1       5.231  -2.928   0.776  1.00  0.00           O  
HETATM   14  O   UNL     1       7.480   0.150   1.273  1.00  0.00           O  
HETATM   15  O   UNL     1       5.352   3.980  -0.100  1.00  0.00           O  
HETATM   16  S   UNL     1       1.484  -0.917  -1.036  1.00  0.00           S  
HETATM   17  H   UNL     1       2.805  -1.178   0.986  1.00  0.00           H  
HETATM   18  HA  UNL     1       4.043  -1.457  -1.769  1.00  0.00           H  
HETATM   19  H   UNL     1       3.102   1.167   1.021  1.00  0.00           H  
HETATM   20  H   UNL     1       1.813   1.489  -1.115  1.00  0.00           H  
HETATM   21  H   UNL     1       3.237   2.554  -1.030  1.00  0.00           H  
HETATM   22  H   UNL     1       3.282   1.086  -2.035  1.00  0.00           H  
HETATM   23  H   UNL     1       5.640   2.070   1.445  1.00  0.00           H  
HETATM   24  H   UNL     1       7.548   0.922  -0.643  1.00  0.00           H  
HETATM   25  H   UNL     1       8.031   2.706   1.787  1.00  0.00           H  
HETATM   26  H   UNL     1       9.293   2.026   0.730  1.00  0.00           H  
HETATM   27  H   UNL     1       8.138   3.218   0.085  1.00  0.00           H  
HETATM   28  H   UNL     1       5.885   2.767  -1.574  1.00  0.00           H  
HETATM   29  HXT UNL     1       3.929  -4.688  -0.193  1.00  0.00           H  
HETATM   30  H   UNL     1       7.290   0.367   2.195  1.00  0.00           H  
HETATM   31  C   UNL     1       0.165  -0.310   0.052  1.00  0.00           C  
HETATM   32  C   UNL     1      -1.167  -0.218  -0.721  1.00  0.00           C  
HETATM   33  C   UNL     1      -2.124  -1.180   0.015  1.00  0.00           C  
HETATM   34  N   UNL     1      -1.571  -1.280   1.390  1.00  0.00           N  
HETATM   35  C   UNL     1      -0.099  -1.319   1.190  1.00  0.00           C  
HETATM   36  H   UNL     1      -1.838  -0.482   1.947  1.00  0.00           H  
HETATM   37  H   UNL     1       0.217  -2.319   0.892  1.00  0.00           H  
HETATM   38  C   UNL     1      -3.519  -0.609   0.050  1.00  0.00           C  
HETATM   39  O   UNL     1      -3.922  -0.056   1.051  1.00  0.00           O  
HETATM   40  N   UNL     1      -4.317  -0.714  -1.031  1.00  0.00           N  
HETATM   41  C   UNL     1      -5.575  -0.102  -1.033  1.00  0.00           C  
HETATM   42  C   UNL     1      -6.076   0.451  -2.205  1.00  0.00           C  
HETATM   43  C   UNL     1      -7.319   1.057  -2.213  1.00  0.00           C  
HETATM   44  C   UNL     1      -8.071   1.116  -1.058  1.00  0.00           C  
HETATM   45  C   UNL     1      -7.576   0.563   0.125  1.00  0.00           C  
HETATM   46  C   UNL     1      -6.324  -0.053   0.132  1.00  0.00           C  
HETATM   47  H   UNL     1      -5.493   0.409  -3.113  1.00  0.00           H  
HETATM   48  H   UNL     1      -9.041   1.591  -1.068  1.00  0.00           H  
HETATM   49  H   UNL     1      -5.937  -0.483   1.044  1.00  0.00           H  
HETATM   50  C   UNL     1      -8.379   0.625   1.365  1.00  0.00           C  
HETATM   51  O   UNL     1      -7.947   0.143   2.392  1.00  0.00           O  
HETATM   52  O   UNL     1      -9.589   1.215   1.354  1.00  0.00           O  
HETATM   53  H   UNL     1     -10.077   1.231   2.189  1.00  0.00           H  
HETATM   54  H   UNL     1      -7.703   1.486  -3.127  1.00  0.00           H  
HETATM   55  H   UNL     1      -1.554   0.800  -0.688  1.00  0.00           H  
HETATM   56  H   UNL     1      -4.019  -1.214  -1.807  1.00  0.00           H  
HETATM   57  H   UNL     1       0.433   0.664   0.462  1.00  0.00           H  
HETATM   58  H   UNL     1      -1.028  -0.539  -1.753  1.00  0.00           H  
HETATM   59  H   UNL     1      -2.125  -2.158  -0.466  1.00  0.00           H  
HETATM   60  H   UNL     1       0.417  -1.011   2.099  1.00  0.00           H  
CONECT    1   16    2    5   17                                       
CONECT    2    1    3   11   18                                       
CONECT    3   13   13    2   12                                       
CONECT    4    5   11   11    7                                       
CONECT    5    1    6    4   19                                       
CONECT    6    5   20   21   22                                       
CONECT    7    4   10    8   23                                       
CONECT    8    7    9   14   24                                       
CONECT    9    8   25   26   27                                       
CONECT   10    7   15   15   28                                       
CONECT   11    2    4    4                                            
CONECT   12    3   29                                                 
CONECT   13    3    3                                                 
CONECT   14    8   30                                                 
CONECT   15   10   10                                                 
CONECT   16    1   31                                                 
CONECT   17    1                                                      
CONECT   18    2                                                      
CONECT   19    5                                                      
CONECT   20    6                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26    9                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   12                                                      
CONECT   30   14                                                      
CONECT   31   16   32   35   57                                       
CONECT   32   31   33   55   58                                       
CONECT   33   32   34   38   59                                       
CONECT   34   33   35   36                                            
CONECT   35   34   31   37   60                                       
CONECT   36   34                                                      
CONECT   37   35                                                      
CONECT   38   33   39   39   40                                       
CONECT   39   38   38                                                 
CONECT   40   38   41   56                                            
CONECT   41   40   42   46   46                                       
CONECT   42   41   43   43   47                                       
CONECT   43   42   42   44   54                                       
CONECT   44   43   45   45   48                                       
CONECT   45   44   44   46   50                                       
CONECT   46   45   41   41   49                                       
CONECT   47   42                                                      
CONECT   48   44                                                      
CONECT   49   46                                                      
CONECT   50   45   51   51   52                                       
CONECT   51   50   50                                                 
CONECT   52   50   53                                                 
CONECT   53   52                                                      
CONECT   54   43                                                      
CONECT   55   32                                                      
CONECT   56   40                                                      
CONECT   57   31                                                      
CONECT   58   32                                                      
CONECT   59   33                                                      
CONECT   60   35                                                      
MASTER        0    0    0    0    0    0    0    0   60    0   60    0
END
