COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1      -5.609  -3.955   0.161  1.00  0.00           O  
HETATM    2  C   UNL     1      -5.885  -2.901  -0.377  1.00  0.00           C  
HETATM    3  O   UNL     1      -6.516  -2.897  -1.566  1.00  0.00           O  
HETATM    4  C   UNL     1      -6.866  -4.152  -2.206  1.00  0.00           C  
HETATM    5  C   UNL     1      -7.803  -4.946  -1.294  1.00  0.00           C  
HETATM    6  C   UNL     1      -7.569  -3.868  -3.535  1.00  0.00           C  
HETATM    7  C   UNL     1      -5.596  -4.965  -2.465  1.00  0.00           C  
HETATM    8  N   UNL     1      -5.560  -1.736   0.218  1.00  0.00           N  
HETATM    9  CA  UNL     1      -4.873  -1.741   1.512  1.00  0.00           C  
HETATM   10  C   UNL     1      -5.889  -1.855   2.619  1.00  0.00           C  
HETATM   11  O   UNL     1      -7.066  -1.926   2.354  1.00  0.00           O  
HETATM   12  OXT UNL     1      -5.487  -1.879   3.899  1.00  0.00           O  
HETATM   13  C   UNL     1      -4.085  -0.440   1.676  1.00  0.00           C  
HETATM   14  C   UNL     1      -2.972  -0.382   0.628  1.00  0.00           C  
HETATM   15  C   UNL     1      -2.195   0.899   0.789  1.00  0.00           C  
HETATM   16  O   UNL     1      -2.502   1.689   1.657  1.00  0.00           O  
HETATM   17  N   UNL     1      -1.160   1.168  -0.031  1.00  0.00           N  
HETATM   18  C   UNL     1      -0.405   2.413   0.126  1.00  0.00           C  
HETATM   19  C   UNL     1      -1.100   3.520  -0.625  1.00  0.00           C  
HETATM   20  O   UNL     1      -2.125   3.290  -1.232  1.00  0.00           O  
HETATM   21  N   UNL     1      -0.583   4.764  -0.623  1.00  0.00           N  
HETATM   22  C   UNL     1      -1.258   5.840  -1.353  1.00  0.00           C  
HETATM   23  C   UNL     1      -0.226   6.645  -2.145  1.00  0.00           C  
HETATM   24  B   UNL     1      -1.990   6.785  -0.335  1.00  0.00           B  
HETATM   25  O   UNL     1      -3.333   6.519   0.041  1.00  0.00           O  
HETATM   26  O   UNL     1      -1.308   7.905   0.210  1.00  0.00           O  
HETATM   27  C   UNL     1       1.007   2.227  -0.432  1.00  0.00           C  
HETATM   28  C   UNL     1       1.756   1.192   0.410  1.00  0.00           C  
HETATM   29  C   UNL     1       3.168   1.006  -0.147  1.00  0.00           C  
HETATM   30  C   UNL     1       3.917  -0.030   0.695  1.00  0.00           C  
HETATM   31  N   UNL     1       5.269  -0.208   0.161  1.00  0.00           N  
HETATM   32  C   UNL     1       6.116  -1.077   0.747  1.00  0.00           C  
HETATM   33  O   UNL     1       5.757  -1.714   1.718  1.00  0.00           O  
HETATM   34  O   UNL     1       7.359  -1.241   0.256  1.00  0.00           O  
HETATM   35  C   UNL     1       8.271  -2.178   0.888  1.00  0.00           C  
HETATM   36  C   UNL     1       9.586  -2.172   0.152  1.00  0.00           C  
HETATM   37  C   UNL     1      10.587  -1.298   0.532  1.00  0.00           C  
HETATM   38  C   UNL     1      11.793  -1.293  -0.143  1.00  0.00           C  
HETATM   39  C   UNL     1      11.999  -2.162  -1.198  1.00  0.00           C  
HETATM   40  C   UNL     1      10.998  -3.037  -1.578  1.00  0.00           C  
HETATM   41  C   UNL     1       9.793  -3.045  -0.900  1.00  0.00           C  
HETATM   42  H   UNL     1      -8.708  -4.367  -1.110  1.00  0.00           H  
HETATM   43  H   UNL     1      -8.067  -5.888  -1.775  1.00  0.00           H  
HETATM   44  H   UNL     1      -7.303  -5.148  -0.347  1.00  0.00           H  
HETATM   45  H   UNL     1      -6.901  -3.302  -4.186  1.00  0.00           H  
HETATM   46  H   UNL     1      -7.832  -4.810  -4.016  1.00  0.00           H  
HETATM   47  H   UNL     1      -8.474  -3.288  -3.352  1.00  0.00           H  
HETATM   48  H   UNL     1      -5.096  -5.168  -1.518  1.00  0.00           H  
HETATM   49  H   UNL     1      -5.859  -5.907  -2.945  1.00  0.00           H  
HETATM   50  H   UNL     1      -4.929  -4.400  -3.115  1.00  0.00           H  
HETATM   51  H   UNL     1      -5.780  -0.895  -0.211  1.00  0.00           H  
HETATM   52  HA  UNL     1      -4.189  -2.588   1.558  1.00  0.00           H  
HETATM   53  HXT UNL     1      -6.139  -1.953   4.610  1.00  0.00           H  
HETATM   54  H   UNL     1      -3.647  -0.404   2.673  1.00  0.00           H  
HETATM   55  H   UNL     1      -4.754   0.410   1.542  1.00  0.00           H  
HETATM   56  H   UNL     1      -3.410  -0.419  -0.370  1.00  0.00           H  
HETATM   57  H   UNL     1      -2.302  -1.232   0.762  1.00  0.00           H  
HETATM   58  H   UNL     1      -0.915   0.536  -0.725  1.00  0.00           H  
HETATM   59  H   UNL     1      -0.348   2.672   1.183  1.00  0.00           H  
HETATM   60  H   UNL     1       0.237   4.948  -0.138  1.00  0.00           H  
HETATM   61  H   UNL     1      -1.988   5.410  -2.039  1.00  0.00           H  
HETATM   62  H   UNL     1       0.504   7.074  -1.459  1.00  0.00           H  
HETATM   63  H   UNL     1       0.282   5.989  -2.852  1.00  0.00           H  
HETATM   64  H   UNL     1      -0.729   7.445  -2.688  1.00  0.00           H  
HETATM   65  H   UNL     1      -3.605   5.723  -0.436  1.00  0.00           H  
HETATM   66  H   UNL     1      -1.928   8.347   0.805  1.00  0.00           H  
HETATM   67  H   UNL     1       0.948   1.882  -1.464  1.00  0.00           H  
HETATM   68  H   UNL     1       1.540   3.178  -0.396  1.00  0.00           H  
HETATM   69  H   UNL     1       1.815   1.537   1.442  1.00  0.00           H  
HETATM   70  H   UNL     1       1.223   0.241   0.375  1.00  0.00           H  
HETATM   71  H   UNL     1       3.109   0.661  -1.179  1.00  0.00           H  
HETATM   72  H   UNL     1       3.701   1.956  -0.112  1.00  0.00           H  
HETATM   73  H   UNL     1       3.976   0.316   1.727  1.00  0.00           H  
HETATM   74  H   UNL     1       3.384  -0.980   0.659  1.00  0.00           H  
HETATM   75  H   UNL     1       5.555   0.300  -0.614  1.00  0.00           H  
HETATM   76  H   UNL     1       8.434  -1.884   1.925  1.00  0.00           H  
HETATM   77  H   UNL     1       7.842  -3.179   0.857  1.00  0.00           H  
HETATM   78  H   UNL     1      10.427  -0.619   1.356  1.00  0.00           H  
HETATM   79  H   UNL     1      12.575  -0.610   0.154  1.00  0.00           H  
HETATM   80  H   UNL     1      12.941  -2.157  -1.726  1.00  0.00           H  
HETATM   81  H   UNL     1      11.158  -3.715  -2.403  1.00  0.00           H  
HETATM   82  H   UNL     1       9.011  -3.728  -1.197  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    3    8                                       
CONECT    3    2    4                                                 
CONECT    4    3    5    6    7                                       
CONECT    5    4   42   43   44                                       
CONECT    6    4   45   46   47                                       
CONECT    7    4   48   49   50                                       
CONECT    8    2    9   51                                            
CONECT    9    8   10   13   52                                       
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   53                                                 
CONECT   13    9   14   54   55                                       
CONECT   14   13   15   56   57                                       
CONECT   15   14   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18   58                                            
CONECT   18   17   19   27   59                                       
CONECT   19   18   20   20   21                                       
CONECT   20   19   19                                                 
CONECT   21   19   22   60                                            
CONECT   22   21   23   24   61                                       
CONECT   23   22   62   63   64                                       
CONECT   24   22   25   26                                            
CONECT   25   24   65                                                 
CONECT   26   24   66                                                 
CONECT   27   18   28   67   68                                       
CONECT   28   27   29   69   70                                       
CONECT   29   28   30   71   72                                       
CONECT   30   29   31   73   74                                       
CONECT   31   30   32   75                                            
CONECT   32   31   33   33   34                                       
CONECT   33   32   32                                                 
CONECT   34   32   35                                                 
CONECT   35   34   36   76   77                                       
CONECT   36   35   37   37   41                                       
CONECT   37   36   36   38   78                                       
CONECT   38   37   39   39   79                                       
CONECT   39   38   38   40   80                                       
CONECT   40   39   41   41   81                                       
CONECT   41   36   40   40   82                                       
CONECT   42    5                                                      
CONECT   43    5                                                      
CONECT   44    5                                                      
CONECT   45    6                                                      
CONECT   46    6                                                      
CONECT   47    6                                                      
CONECT   48    7                                                      
CONECT   49    7                                                      
CONECT   50    7                                                      
CONECT   51    8                                                      
CONECT   52    9                                                      
CONECT   53   12                                                      
CONECT   54   13                                                      
CONECT   55   13                                                      
CONECT   56   14                                                      
CONECT   57   14                                                      
CONECT   58   17                                                      
CONECT   59   18                                                      
CONECT   60   21                                                      
CONECT   61   22                                                      
CONECT   62   23                                                      
CONECT   63   23                                                      
CONECT   64   23                                                      
CONECT   65   25                                                      
CONECT   66   26                                                      
CONECT   67   27                                                      
CONECT   68   27                                                      
CONECT   69   28                                                      
CONECT   70   28                                                      
CONECT   71   29                                                      
CONECT   72   29                                                      
CONECT   73   30                                                      
CONECT   74   30                                                      
CONECT   75   31                                                      
CONECT   76   35                                                      
CONECT   77   35                                                      
CONECT   78   37                                                      
CONECT   79   38                                                      
CONECT   80   39                                                      
CONECT   81   40                                                      
CONECT   82   41                                                      
MASTER        0    0    0    0    0    0    0    0   82    0   82    0
END
