COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       4.083  -1.129   0.482  1.00  0.00           C  
HETATM    2  O   UNL     1       3.231  -0.304   0.218  1.00  0.00           O  
HETATM    3  C   UNL     1       5.466  -0.725   0.812  1.00  0.00           C  
HETATM    4  C   UNL     1       5.852   0.554   0.750  1.00  0.00           C  
HETATM    5  C   UNL     1       4.921   1.625   0.337  1.00  0.00           C  
HETATM    6  O   UNL     1       3.781   1.378  -0.003  1.00  0.00           O  
HETATM    7  N   UNL     1       3.797  -2.470   0.490  1.00  0.00           N  
HETATM    8  C   UNL     1       2.371  -2.815   0.293  1.00  0.00           C  
HETATM    9  C   UNL     1       1.821  -2.028  -0.866  1.00  0.00           C  
HETATM   10  O   UNL     1       2.559  -1.422  -1.614  1.00  0.00           O  
HETATM   11  C   UNL     1       1.584  -2.474   1.560  1.00  0.00           C  
HETATM   12  C   UNL     1       2.060  -3.363   2.711  1.00  0.00           C  
HETATM   13  C   UNL     1       1.364  -2.938   4.005  1.00  0.00           C  
HETATM   14  C   UNL     1       1.840  -3.827   5.156  1.00  0.00           C  
HETATM   15  C   UNL     1       1.499  -5.286   4.848  1.00  0.00           C  
HETATM   16  C   UNL     1       2.196  -5.711   3.554  1.00  0.00           C  
HETATM   17  C   UNL     1       1.719  -4.822   2.403  1.00  0.00           C  
HETATM   18  N   UNL     1       0.469  -2.014  -1.054  1.00  0.00           N  
HETATM   19  C   UNL     1      -0.028  -1.228  -2.204  1.00  0.00           C  
HETATM   20  C   UNL     1      -0.098   0.222  -1.804  1.00  0.00           C  
HETATM   21  O   UNL     1       0.452   0.613  -0.797  1.00  0.00           O  
HETATM   22  C   UNL     1      -1.422  -1.720  -2.597  1.00  0.00           C  
HETATM   23  C   UNL     1      -1.332  -3.139  -3.096  1.00  0.00           C  
HETATM   24  C   UNL     1      -1.464  -4.192  -2.210  1.00  0.00           C  
HETATM   25  C   UNL     1      -1.124  -3.388  -4.439  1.00  0.00           C  
HETATM   26  C   UNL     1      -1.381  -5.494  -2.667  1.00  0.00           C  
HETATM   27  C   UNL     1      -1.041  -4.690  -4.897  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.167  -5.743  -4.010  1.00  0.00           C  
HETATM   29  C   UNL     1       0.607   2.997  -2.034  1.00  0.00           C  
HETATM   30  O   UNL     1       1.485   2.467  -2.681  1.00  0.00           O  
HETATM   31  C   UNL     1      -0.816   2.493  -2.118  1.00  0.00           C  
HETATM   32  N   UNL     1      -0.795   1.090  -2.600  1.00  0.00           N  
HETATM   33  C   UNL     1      -1.462   2.544  -0.732  1.00  0.00           C  
HETATM   34  C   UNL     1      -2.937   2.153  -0.842  1.00  0.00           C  
HETATM   35  C   UNL     1      -3.583   2.204   0.543  1.00  0.00           C  
HETATM   36  N   UNL     1      -4.995   1.829   0.438  1.00  0.00           N  
HETATM   37  C   UNL     1      -5.770   1.804   1.540  1.00  0.00           C  
HETATM   38  O   UNL     1      -5.297   2.092   2.622  1.00  0.00           O  
HETATM   39  C   UNL     1      -7.198   1.425   1.434  1.00  0.00           C  
HETATM   40  N   UNL     1      -7.717   1.104   0.251  1.00  0.00           N  
HETATM   41  C   UNL     1      -8.987   0.767   0.160  1.00  0.00           C  
HETATM   42  C   UNL     1      -9.785   0.747   1.295  1.00  0.00           C  
HETATM   43  N   UNL     1      -9.276   1.065   2.472  1.00  0.00           N  
HETATM   44  C   UNL     1      -8.002   1.398   2.573  1.00  0.00           C  
HETATM   45  N   UNL     1       5.399   2.907   0.353  1.00  0.00           N  
HETATM   46  CA  UNL     1       4.501   3.971  -0.131  1.00  0.00           C  
HETATM   47  C   UNL     1       4.338   5.011   0.947  1.00  0.00           C  
HETATM   48  O   UNL     1       4.588   4.735   2.097  1.00  0.00           O  
HETATM   49  C   UNL     1       3.133   3.395  -0.487  1.00  0.00           C  
HETATM   50  C   UNL     1       2.300   4.480  -1.176  1.00  0.00           C  
HETATM   51  N   UNL     1       0.889   4.050  -1.217  1.00  0.00           N  
HETATM   52  OXT UNL     1       3.915   6.245   0.631  1.00  0.00           O  
HETATM   53  H   UNL     1       6.181  -1.484   1.110  1.00  0.00           H  
HETATM   54  H   UNL     1       6.870   0.814   1.012  1.00  0.00           H  
HETATM   55  H   UNL     1       4.481  -3.146   0.615  1.00  0.00           H  
HETATM   56  H   UNL     1       2.280  -3.881   0.084  1.00  0.00           H  
HETATM   57  H   UNL     1       1.746  -1.427   1.818  1.00  0.00           H  
HETATM   58  H   UNL     1       0.522  -2.645   1.385  1.00  0.00           H  
HETATM   59  H   UNL     1       3.139  -3.258   2.828  1.00  0.00           H  
HETATM   60  H   UNL     1       1.607  -1.898   4.225  1.00  0.00           H  
HETATM   61  H   UNL     1       0.285  -3.042   3.888  1.00  0.00           H  
HETATM   62  H   UNL     1       2.919  -3.723   5.273  1.00  0.00           H  
HETATM   63  H   UNL     1       1.344  -3.524   6.078  1.00  0.00           H  
HETATM   64  H   UNL     1       1.839  -5.919   5.668  1.00  0.00           H  
HETATM   65  H   UNL     1       0.421  -5.390   4.732  1.00  0.00           H  
HETATM   66  H   UNL     1       3.275  -5.606   3.671  1.00  0.00           H  
HETATM   67  H   UNL     1       1.953  -6.750   3.335  1.00  0.00           H  
HETATM   68  H   UNL     1       0.641  -4.926   2.286  1.00  0.00           H  
HETATM   69  H   UNL     1       2.216  -5.124   1.481  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.134  -2.494  -0.465  1.00  0.00           H  
HETATM   71  H   UNL     1       0.654  -1.342  -3.047  1.00  0.00           H  
HETATM   72  H   UNL     1      -2.080  -1.681  -1.729  1.00  0.00           H  
HETATM   73  H   UNL     1      -1.823  -1.083  -3.385  1.00  0.00           H  
HETATM   74  H   UNL     1      -1.630  -3.998  -1.161  1.00  0.00           H  
HETATM   75  H   UNL     1      -1.026  -2.565  -5.132  1.00  0.00           H  
HETATM   76  H   UNL     1      -1.483  -6.317  -1.975  1.00  0.00           H  
HETATM   77  H   UNL     1      -0.879  -4.884  -5.947  1.00  0.00           H  
HETATM   78  H   UNL     1      -1.102  -6.760  -4.367  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.383   3.114  -2.810  1.00  0.00           H  
HETATM   80  H   UNL     1      -1.240   0.810  -3.415  1.00  0.00           H  
HETATM   81  H   UNL     1      -0.950   1.849  -0.067  1.00  0.00           H  
HETATM   82  H   UNL     1      -1.383   3.555  -0.332  1.00  0.00           H  
HETATM   83  H   UNL     1      -3.448   2.848  -1.508  1.00  0.00           H  
HETATM   84  H   UNL     1      -3.015   1.142  -1.243  1.00  0.00           H  
HETATM   85  H   UNL     1      -3.071   1.509   1.209  1.00  0.00           H  
HETATM   86  H   UNL     1      -3.504   3.215   0.944  1.00  0.00           H  
HETATM   87  H   UNL     1      -5.373   1.599  -0.426  1.00  0.00           H  
HETATM   88  H   UNL     1      -9.408   0.506  -0.800  1.00  0.00           H  
HETATM   89  H   UNL     1     -10.827   0.471   1.216  1.00  0.00           H  
HETATM   90  H   UNL     1      -7.584   1.654   3.535  1.00  0.00           H  
HETATM   91  H   UNL     1       6.293   3.108   0.670  1.00  0.00           H  
HETATM   92  HA  UNL     1       4.938   4.435  -1.015  1.00  0.00           H  
HETATM   93  H   UNL     1       3.258   2.548  -1.161  1.00  0.00           H  
HETATM   94  H   UNL     1       2.627   3.068   0.421  1.00  0.00           H  
HETATM   95  H   UNL     1       2.381   5.412  -0.616  1.00  0.00           H  
HETATM   96  H   UNL     1       2.666   4.630  -2.191  1.00  0.00           H  
HETATM   97  H   UNL     1       0.203   4.490  -0.692  1.00  0.00           H  
HETATM   98  HXT UNL     1       3.825   6.878   1.356  1.00  0.00           H  
CONECT    1    2    2    3    7                                       
CONECT    2    1    1                                                 
CONECT    3    1    4    4   53                                       
CONECT    4    3    3    5   54                                       
CONECT    5    4    6    6   45                                       
CONECT    6    5    5                                                 
CONECT    7    8   55    1                                            
CONECT    8    7    9   11   56                                       
CONECT    9    8   10   10   18                                       
CONECT   10    9    9                                                 
CONECT   11    8   12   57   58                                       
CONECT   12   11   13   17   59                                       
CONECT   13   12   14   60   61                                       
CONECT   14   13   15   62   63                                       
CONECT   15   14   16   64   65                                       
CONECT   16   15   17   66   67                                       
CONECT   17   12   16   68   69                                       
CONECT   18   19   70    9                                            
CONECT   19   18   20   22   71                                       
CONECT   20   19   21   21   32                                       
CONECT   21   20   20                                                 
CONECT   22   19   23   72   73                                       
CONECT   23   22   24   24   25                                       
CONECT   24   23   23   26   74                                       
CONECT   25   23   27   27   75                                       
CONECT   26   24   28   28   76                                       
CONECT   27   25   25   28   77                                       
CONECT   28   26   26   27   78                                       
CONECT   29   30   30   31   51                                       
CONECT   30   29   29                                                 
CONECT   31   32   29   33   79                                       
CONECT   32   31   80   20                                            
CONECT   33   31   34   81   82                                       
CONECT   34   33   35   83   84                                       
CONECT   35   34   36   85   86                                       
CONECT   36   35   37   87                                            
CONECT   37   36   39   38   38                                       
CONECT   38   37   37                                                 
CONECT   39   40   37   44   44                                       
CONECT   40   41   41   39                                            
CONECT   41   40   40   42   88                                       
CONECT   42   41   43   43   89                                       
CONECT   43   42   42   44                                            
CONECT   44   39   39   43   90                                       
CONECT   45   46   91    5                                            
CONECT   46   45   47   49   92                                       
CONECT   47   46   48   48   52                                       
CONECT   48   47   47                                                 
CONECT   49   46   50   93   94                                       
CONECT   50   49   51   95   96                                       
CONECT   51   50   97   29                                            
CONECT   52   47   98                                                 
CONECT   53    3                                                      
CONECT   54    4                                                      
CONECT   55    7                                                      
CONECT   56    8                                                      
CONECT   57   11                                                      
CONECT   58   11                                                      
CONECT   59   12                                                      
CONECT   60   13                                                      
CONECT   61   13                                                      
CONECT   62   14                                                      
CONECT   63   14                                                      
CONECT   64   15                                                      
CONECT   65   15                                                      
CONECT   66   16                                                      
CONECT   67   16                                                      
CONECT   68   17                                                      
CONECT   69   17                                                      
CONECT   70   18                                                      
CONECT   71   19                                                      
CONECT   72   22                                                      
CONECT   73   22                                                      
CONECT   74   24                                                      
CONECT   75   25                                                      
CONECT   76   26                                                      
CONECT   77   27                                                      
CONECT   78   28                                                      
CONECT   79   31                                                      
CONECT   80   32                                                      
CONECT   81   33                                                      
CONECT   82   33                                                      
CONECT   83   34                                                      
CONECT   84   34                                                      
CONECT   85   35                                                      
CONECT   86   35                                                      
CONECT   87   36                                                      
CONECT   88   41                                                      
CONECT   89   42                                                      
CONECT   90   44                                                      
CONECT   91   45                                                      
CONECT   92   46                                                      
CONECT   93   49                                                      
CONECT   94   49                                                      
CONECT   95   50                                                      
CONECT   96   50                                                      
CONECT   97   51                                                      
CONECT   98   52                                                      
MASTER        0    0    0    0    0    0    0    0   98    0   98    0
END
