COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1      -2.182  -0.655   2.256  1.00  0.00           O  
HETATM    2  C   UNL     1       3.503   2.417  -1.856  1.00  0.00           C  
HETATM    3  C   UNL     1       2.180   2.200  -1.616  1.00  0.00           C  
HETATM    4  O   UNL     1      -5.242  -1.842   1.734  1.00  0.00           O  
HETATM    5  C   UNL     1       1.760   1.520  -0.476  1.00  0.00           C  
HETATM    6  N   UNL     1       2.681  -1.355   1.766  1.00  0.00           N  
HETATM    7  C   UNL     1       2.661   1.052   0.432  1.00  0.00           C  
HETATM    8  C   UNL     1       4.035   1.257   0.218  1.00  0.00           C  
HETATM    9  N   UNL     1      -0.266  -1.634   0.757  1.00  0.00           N  
HETATM   10  C   UNL     1       4.992   0.788   1.134  1.00  0.00           C  
HETATM   11  OXT UNL     1      -6.380  -0.493   3.064  1.00  0.00           O  
HETATM   12  C   UNL     1       6.317   1.001   0.902  1.00  0.00           C  
HETATM   13  C   UNL     1       6.747   1.680  -0.235  1.00  0.00           C  
HETATM   14  C   UNL     1       3.771  -1.809   2.642  1.00  0.00           C  
HETATM   15  N   UNL     1      -3.616  -0.089   0.661  1.00  0.00           N  
HETATM   16  C   UNL     1       3.326  -3.086   3.361  1.00  0.00           C  
HETATM   17  C   UNL     1       2.879  -4.121   2.326  1.00  0.00           C  
HETATM   18  C   UNL     1       1.689  -3.572   1.534  1.00  0.00           C  
HETATM   19  NE  UNL     1      -4.727   4.886  -0.465  1.00  0.00           N  
HETATM   20  N   UNL     1       6.281   2.834  -2.291  1.00  0.00           N  
HETATM   21  C   UNL     1       6.955   4.087  -1.926  1.00  0.00           C  
HETATM   22  O   UNL     1       0.692   0.106   1.762  1.00  0.00           O  
HETATM   23  C   UNL     1       7.159   1.982  -3.105  1.00  0.00           C  
HETATM   24  S   UNL     1       2.107   0.195   1.868  1.00  0.00           S  
HETATM   25  O   UNL     1       2.767   0.795   2.974  1.00  0.00           O  
HETATM   26  C   UNL     1       2.116  -2.301   0.794  1.00  0.00           C  
HETATM   27  C   UNL     1       0.921  -1.678   0.120  1.00  0.00           C  
HETATM   28  CA  UNL     1      -1.452  -1.127   0.062  1.00  0.00           C  
HETATM   29  C   UNL     1      -2.093  -2.259  -0.744  1.00  0.00           C  
HETATM   30  C   UNL     1       5.840   2.156  -1.157  1.00  0.00           C  
HETATM   31  C   UNL     1      -1.135  -2.703  -1.850  1.00  0.00           C  
HETATM   32  C   UNL     1      -1.766  -3.817  -2.645  1.00  0.00           C  
HETATM   33  C   UNL     1      -1.575  -5.132  -2.263  1.00  0.00           C  
HETATM   34  C   UNL     1      -2.154  -6.154  -2.991  1.00  0.00           C  
HETATM   35  C   UNL     1      -2.924  -5.862  -4.101  1.00  0.00           C  
HETATM   36  C   UNL     1      -3.115  -4.547  -4.483  1.00  0.00           C  
HETATM   37  C   UNL     1      -2.541  -3.524  -3.751  1.00  0.00           C  
HETATM   38  C   ACE A   1      -2.442  -0.607   1.073  1.00  0.00           C  
HETATM   39  CA  UNL     1      -4.578   0.417   1.643  1.00  0.00           C  
HETATM   40  CB  UNL     1      -5.476   1.465   0.984  1.00  0.00           C  
HETATM   41  C   UNL     1       4.460   1.944  -0.945  1.00  0.00           C  
HETATM   42  CG  UNL     1      -4.635   2.678   0.580  1.00  0.00           C  
HETATM   43  CD  UNL     1      -5.533   3.726  -0.079  1.00  0.00           C  
HETATM   44  CZ  UNL     1      -5.322   5.963  -1.080  1.00  0.00           C  
HETATM   45  C   UNL     1      -5.424  -0.722   2.150  1.00  0.00           C  
HETATM   46  NH2 UNL     1      -6.673   5.950  -1.332  1.00  0.00           N  
HETATM   47  NH1 UNL     1      -4.605   6.996  -1.423  1.00  0.00           N  
HETATM   48  O   UNL     1       1.027  -1.216  -0.997  1.00  0.00           O  
HETATM   49  H   UNL     1       3.814   2.947  -2.744  1.00  0.00           H  
HETATM   50  H   UNL     1       1.446   2.562  -2.321  1.00  0.00           H  
HETATM   51  H   UNL     1       0.705   1.361  -0.309  1.00  0.00           H  
HETATM   52  H   UNL     1      -0.334  -1.938   1.676  1.00  0.00           H  
HETATM   53  H   UNL     1       4.677   0.260   2.022  1.00  0.00           H  
HETATM   54  HXT UNL     1      -6.897  -1.256   3.359  1.00  0.00           H  
HETATM   55  H   UNL     1       7.045   0.637   1.611  1.00  0.00           H  
HETATM   56  H   UNL     1       7.804   1.835  -0.395  1.00  0.00           H  
HETATM   57  H   UNL     1       4.658  -2.016   2.044  1.00  0.00           H  
HETATM   58  H   UNL     1       3.997  -1.034   3.375  1.00  0.00           H  
HETATM   59  H   UNL     1      -3.824  -0.051  -0.286  1.00  0.00           H  
HETATM   60  H   UNL     1       4.158  -3.486   3.940  1.00  0.00           H  
HETATM   61  H   UNL     1       2.495  -2.857   4.028  1.00  0.00           H  
HETATM   62  H   UNL     1       3.703  -4.331   1.644  1.00  0.00           H  
HETATM   63  H   UNL     1       2.585  -5.039   2.834  1.00  0.00           H  
HETATM   64  H   UNL     1       1.357  -4.319   0.813  1.00  0.00           H  
HETATM   65  H   UNL     1       0.874  -3.339   2.219  1.00  0.00           H  
HETATM   66  HE  UNL     1      -3.773   4.896  -0.287  1.00  0.00           H  
HETATM   67  H   UNL     1       7.290   4.597  -2.830  1.00  0.00           H  
HETATM   68  H   UNL     1       6.260   4.729  -1.384  1.00  0.00           H  
HETATM   69  H   UNL     1       7.815   3.867  -1.294  1.00  0.00           H  
HETATM   70  H   UNL     1       8.060   1.743  -2.540  1.00  0.00           H  
HETATM   71  H   UNL     1       6.636   1.061  -3.362  1.00  0.00           H  
HETATM   72  H   UNL     1       7.432   2.511  -4.019  1.00  0.00           H  
HETATM   73  H   UNL     1       2.870  -2.552   0.048  1.00  0.00           H  
HETATM   74  HA  UNL     1      -1.162  -0.321  -0.611  1.00  0.00           H  
HETATM   75  H   UNL     1      -2.302  -3.101  -0.084  1.00  0.00           H  
HETATM   76  H   UNL     1      -3.023  -1.906  -1.189  1.00  0.00           H  
HETATM   77  H   UNL     1      -0.925  -1.860  -2.510  1.00  0.00           H  
HETATM   78  H   UNL     1      -0.204  -3.056  -1.406  1.00  0.00           H  
HETATM   79  H   UNL     1      -0.973  -5.361  -1.395  1.00  0.00           H  
HETATM   80  H   UNL     1      -2.004  -7.182  -2.693  1.00  0.00           H  
HETATM   81  H   UNL     1      -3.375  -6.661  -4.671  1.00  0.00           H  
HETATM   82  H   UNL     1      -3.717  -4.319  -5.350  1.00  0.00           H  
HETATM   83  H   UNL     1      -2.693  -2.497  -4.047  1.00  0.00           H  
HETATM   84  HA  UNL     1      -4.042   0.871   2.477  1.00  0.00           H  
HETATM   85  HB1 UNL     1      -5.944   1.037   0.097  1.00  0.00           H  
HETATM   86  HB2 UNL     1      -6.248   1.777   1.687  1.00  0.00           H  
HETATM   87  HG1 UNL     1      -4.167   3.106   1.467  1.00  0.00           H  
HETATM   88  HG2 UNL     1      -3.863   2.366  -0.123  1.00  0.00           H  
HETATM   89  HD1 UNL     1      -6.305   4.037   0.625  1.00  0.00           H  
HETATM   90  HD2 UNL     1      -6.001   3.297  -0.965  1.00  0.00           H  
HETATM   91 HH21 UNL     1      -7.207   5.181  -1.076  1.00  0.00           H  
HETATM   92 HH22 UNL     1      -7.093   6.709  -1.765  1.00  0.00           H  
HETATM   93  HH1 UNL     1      -5.024   7.755  -1.857  1.00  0.00           H  
CONECT    1   38   38                                                 
CONECT    2   41   41    3   49                                       
CONECT    3    5    5    2   50                                       
CONECT    4   45   45                                                 
CONECT    5    7    3    3   51                                       
CONECT    6   14   26   24                                            
CONECT    7   24    8    8    5                                       
CONECT    8   10    7    7   41                                       
CONECT    9   28   27   52                                            
CONECT   10   12   12    8   53                                       
CONECT   11   45   54                                                 
CONECT   12   10   10   13   55                                       
CONECT   13   12   30   30   56                                       
CONECT   14   16    6   57   58                                       
CONECT   15   38   39   59                                            
CONECT   16   17   14   60   61                                       
CONECT   17   16   18   62   63                                       
CONECT   18   17   26   64   65                                       
CONECT   19   43   44   66                                            
CONECT   20   30   21   23                                            
CONECT   21   20   67   68   69                                       
CONECT   22   24   24                                                 
CONECT   23   20   70   71   72                                       
CONECT   24    6   22   22   25                                       
CONECT   24   25    7                                                 
CONECT   25   24   24                                                 
CONECT   26   18   27    6   73                                       
CONECT   27   48   48    9   26                                       
CONECT   28   29    9   38   74                                       
CONECT   29   31   28   75   76                                       
CONECT   30   13   13   41   20                                       
CONECT   31   32   29   77   78                                       
CONECT   32   33   31   37   37                                       
CONECT   33   34   34   32   79                                       
CONECT   34   33   33   35   80                                       
CONECT   35   34   36   36   81                                       
CONECT   36   35   35   37   82                                       
CONECT   37   32   32   36   83                                       
CONECT   38   28   15    1    1                                       
CONECT   39   15   40   45   84                                       
CONECT   40   39   42   85   86                                       
CONECT   41    8   30    2    2                                       
CONECT   42   40   43   87   88                                       
CONECT   43   19   42   89   90                                       
CONECT   44   47   47   19   46                                       
CONECT   45    4    4   39   11                                       
CONECT   46   44   91   92                                            
CONECT   47   44   44   93                                            
CONECT   48   27   27                                                 
CONECT   49    2                                                      
CONECT   50    3                                                      
CONECT   51    5                                                      
CONECT   52    9                                                      
CONECT   53   10                                                      
CONECT   54   11                                                      
CONECT   55   12                                                      
CONECT   56   13                                                      
CONECT   57   14                                                      
CONECT   58   14                                                      
CONECT   59   15                                                      
CONECT   60   16                                                      
CONECT   61   16                                                      
CONECT   62   17                                                      
CONECT   63   17                                                      
CONECT   64   18                                                      
CONECT   65   18                                                      
CONECT   66   19                                                      
CONECT   67   21                                                      
CONECT   68   21                                                      
CONECT   69   21                                                      
CONECT   70   23                                                      
CONECT   71   23                                                      
CONECT   72   23                                                      
CONECT   73   26                                                      
CONECT   74   28                                                      
CONECT   75   29                                                      
CONECT   76   29                                                      
CONECT   77   31                                                      
CONECT   78   31                                                      
CONECT   79   33                                                      
CONECT   80   34                                                      
CONECT   81   35                                                      
CONECT   82   36                                                      
CONECT   83   37                                                      
CONECT   84   39                                                      
CONECT   85   40                                                      
CONECT   86   40                                                      
CONECT   87   42                                                      
CONECT   88   42                                                      
CONECT   89   43                                                      
CONECT   90   43                                                      
CONECT   91   46                                                      
CONECT   92   46                                                      
CONECT   93   47                                                      
MASTER        0    0    0    0    0    0    0    0   93    0   93    0
END
