COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      13.464  -0.315  -0.047  1.00  0.00           C  
HETATM    2  C   UNL     1      12.022  -0.822  -0.107  1.00  0.00           C  
HETATM    3  C   UNL     1      11.063   0.370  -0.136  1.00  0.00           C  
HETATM    4  C   UNL     1       9.621  -0.137  -0.196  1.00  0.00           C  
HETATM    5  C   UNL     1       8.662   1.054  -0.225  1.00  0.00           C  
HETATM    6  C   UNL     1       7.219   0.547  -0.284  1.00  0.00           C  
HETATM    7  N   UNL     1       6.301   1.688  -0.312  1.00  0.00           N  
HETATM    8  C   UNL     1       4.970   1.481  -0.366  1.00  0.00           C  
HETATM    9  O   UNL     1       4.532   0.348  -0.390  1.00  0.00           O  
HETATM   10  O   UNL     1       4.126   2.530  -0.391  1.00  0.00           O  
HETATM   11  C   UNL     1       2.798   2.252  -0.464  1.00  0.00           C  
HETATM   12  C   UNL     1       2.285   1.595  -1.573  1.00  0.00           C  
HETATM   13  C   UNL     1       0.935   1.313  -1.645  1.00  0.00           C  
HETATM   14  C   UNL     1       1.953   2.619   0.574  1.00  0.00           C  
HETATM   15  C   UNL     1       0.603   2.334   0.498  1.00  0.00           C  
HETATM   16  C   UNL     1       0.094   1.684  -0.612  1.00  0.00           C  
HETATM   17  C   UNL     1      -1.379   1.375  -0.692  1.00  0.00           C  
HETATM   18  C   UNL     1      -1.677   0.102   0.102  1.00  0.00           C  
HETATM   19  C   UNL     1      -0.931  -1.092  -0.526  1.00  0.00           C  
HETATM   20  N   UNL     1      -1.228  -2.300   0.247  1.00  0.00           N  
HETATM   21  C   UNL     1      -0.057  -3.184   0.314  1.00  0.00           C  
HETATM   22  C   UNL     1       1.077  -2.465   0.998  1.00  0.00           C  
HETATM   23  C   UNL     1       1.252  -2.321   2.326  1.00  0.00           C  
HETATM   24  N   UNL     1       2.378  -1.620   2.522  1.00  0.00           N  
HETATM   25  C   UNL     1       2.907  -1.323   1.367  1.00  0.00           C  
HETATM   26  N   UNL     1       2.130  -1.837   0.390  1.00  0.00           N  
HETATM   27  C   UNL     1       2.368  -1.737  -1.053  1.00  0.00           C  
HETATM   28  C   UNL     1      -2.362  -3.003  -0.167  1.00  0.00           C  
HETATM   29  C   UNL     1      -2.306  -4.394   0.023  1.00  0.00           C  
HETATM   30  C   UNL     1      -3.371  -5.195  -0.295  1.00  0.00           C  
HETATM   31  C   UNL     1      -4.540  -4.631  -0.815  1.00  0.00           C  
HETATM   32  C   UNL     1      -5.667  -5.457  -1.128  1.00  0.00           C  
HETATM   33  N   UNL     1      -6.561  -6.112  -1.377  1.00  0.00           N  
HETATM   34  C   UNL     1      -4.595  -3.252  -1.023  1.00  0.00           C  
HETATM   35  C   UNL     1      -3.508  -2.456  -0.724  1.00  0.00           C  
HETATM   36  C   UNL     1      -3.577  -0.996  -1.074  1.00  0.00           C  
HETATM   37  N   UNL     1      -3.099  -0.188   0.051  1.00  0.00           N  
HETATM   38  S   UNL     1      -4.136   0.370   1.215  1.00  0.00           S  
HETATM   39  O   UNL     1      -5.198  -0.571   1.291  1.00  0.00           O  
HETATM   40  O   UNL     1      -3.332   0.726   2.331  1.00  0.00           O  
HETATM   41  C   UNL     1      -4.841   1.868   0.611  1.00  0.00           C  
HETATM   42  C   UNL     1      -6.052   1.841  -0.054  1.00  0.00           C  
HETATM   43  C   UNL     1      -6.607   3.013  -0.529  1.00  0.00           C  
HETATM   44  C   UNL     1      -5.948   4.219  -0.337  1.00  0.00           C  
HETATM   45  O   UNL     1      -6.491   5.374  -0.803  1.00  0.00           O  
HETATM   46  C   UNL     1      -5.757   6.577  -0.569  1.00  0.00           C  
HETATM   47  C   UNL     1      -4.732   4.243   0.332  1.00  0.00           C  
HETATM   48  C   UNL     1      -4.184   3.068   0.809  1.00  0.00           C  
HETATM   49  H   UNL     1      13.602   0.285   0.853  1.00  0.00           H  
HETATM   50  H   UNL     1      14.147  -1.164  -0.026  1.00  0.00           H  
HETATM   51  H   UNL     1      13.671   0.297  -0.926  1.00  0.00           H  
HETATM   52  H   UNL     1      11.884  -1.421  -1.007  1.00  0.00           H  
HETATM   53  H   UNL     1      11.815  -1.433   0.771  1.00  0.00           H  
HETATM   54  H   UNL     1      11.200   0.969   0.764  1.00  0.00           H  
HETATM   55  H   UNL     1      11.270   0.981  -1.014  1.00  0.00           H  
HETATM   56  H   UNL     1       9.483  -0.736  -1.096  1.00  0.00           H  
HETATM   57  H   UNL     1       9.414  -0.749   0.683  1.00  0.00           H  
HETATM   58  H   UNL     1       8.799   1.654   0.675  1.00  0.00           H  
HETATM   59  H   UNL     1       8.868   1.666  -1.103  1.00  0.00           H  
HETATM   60  H   UNL     1       7.082  -0.052  -1.184  1.00  0.00           H  
HETATM   61  H   UNL     1       7.013  -0.064   0.594  1.00  0.00           H  
HETATM   62  H   UNL     1       6.651   2.593  -0.292  1.00  0.00           H  
HETATM   63  H   UNL     1       2.941   1.305  -2.381  1.00  0.00           H  
HETATM   64  H   UNL     1       0.535   0.802  -2.508  1.00  0.00           H  
HETATM   65  H   UNL     1       2.350   3.126   1.440  1.00  0.00           H  
HETATM   66  H   UNL     1      -0.054   2.619   1.305  1.00  0.00           H  
HETATM   67  H   UNL     1      -1.947   2.206  -0.274  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.663   1.228  -1.734  1.00  0.00           H  
HETATM   69  H   UNL     1      -1.362   0.231   1.138  1.00  0.00           H  
HETATM   70  H   UNL     1      -1.261  -1.228  -1.556  1.00  0.00           H  
HETATM   71  H   UNL     1       0.142  -0.903  -0.507  1.00  0.00           H  
HETATM   72  H   UNL     1      -0.311  -4.082   0.878  1.00  0.00           H  
HETATM   73  H   UNL     1       0.246  -3.463  -0.696  1.00  0.00           H  
HETATM   74  H   UNL     1       0.600  -2.704   3.097  1.00  0.00           H  
HETATM   75  H   UNL     1       3.819  -0.763   1.218  1.00  0.00           H  
HETATM   76  H   UNL     1       1.933  -0.812  -1.430  1.00  0.00           H  
HETATM   77  H   UNL     1       3.441  -1.740  -1.245  1.00  0.00           H  
HETATM   78  H   UNL     1       1.907  -2.587  -1.556  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.408  -4.838   0.427  1.00  0.00           H  
HETATM   80  H   UNL     1      -3.307  -6.263  -0.146  1.00  0.00           H  
HETATM   81  H   UNL     1      -5.494  -2.805  -1.422  1.00  0.00           H  
HETATM   82  H   UNL     1      -2.955  -0.803  -1.948  1.00  0.00           H  
HETATM   83  H   UNL     1      -4.609  -0.725  -1.298  1.00  0.00           H  
HETATM   84  H   UNL     1      -6.565   0.902  -0.204  1.00  0.00           H  
HETATM   85  H   UNL     1      -7.553   2.992  -1.050  1.00  0.00           H  
HETATM   86  H   UNL     1      -5.632   6.724   0.504  1.00  0.00           H  
HETATM   87  H   UNL     1      -4.778   6.503  -1.042  1.00  0.00           H  
HETATM   88  H   UNL     1      -6.301   7.423  -0.990  1.00  0.00           H  
HETATM   89  H   UNL     1      -4.217   5.180   0.482  1.00  0.00           H  
HETATM   90  H   UNL     1      -3.240   3.087   1.333  1.00  0.00           H  
CONECT    1    2   49   50   51                                       
CONECT    2    3    1   52   53                                       
CONECT    3    4    2   54   55                                       
CONECT    4    5    3   56   57                                       
CONECT    5    4    6   58   59                                       
CONECT    6    5    7   60   61                                       
CONECT    7    6    8   62                                            
CONECT    8    7   10    9    9                                       
CONECT    9    8    8                                                 
CONECT   10    8   11                                                 
CONECT   11   10   12   12   14                                       
CONECT   12   11   11   13   63                                       
CONECT   13   12   16   16   64                                       
CONECT   14   11   15   15   65                                       
CONECT   15   14   14   16   66                                       
CONECT   16   13   13   15   17                                       
CONECT   17   16   18   67   68                                       
CONECT   18   37   17   19   69                                       
CONECT   19   18   20   70   71                                       
CONECT   20   19   21   28                                            
CONECT   21   20   22   72   73                                       
CONECT   22   21   26   23   23                                       
CONECT   23   22   22   24   74                                       
CONECT   24   23   25   25                                            
CONECT   25   26   24   24   75                                       
CONECT   26   27   22   25                                            
CONECT   27   26   76   77   78                                       
CONECT   28   35   35   20   29                                       
CONECT   29   28   30   30   79                                       
CONECT   30   29   29   31   80                                       
CONECT   31   34   34   30   32                                       
CONECT   32   31   33   33   33                                       
CONECT   33   32   32   32                                            
CONECT   34   35   31   31   81                                       
CONECT   35   36   28   28   34                                       
CONECT   36   37   35   82   83                                       
CONECT   37   38   18   36                                            
CONECT   38   39   39   40   40                                       
CONECT   38   41   37                                                 
CONECT   39   38   38                                                 
CONECT   40   38   38                                                 
CONECT   41   38   42   42   48                                       
CONECT   42   41   41   43   84                                       
CONECT   43   42   44   44   85                                       
CONECT   44   43   43   47   45                                       
CONECT   45   44   46                                                 
CONECT   46   45   86   87   88                                       
CONECT   47   48   48   44   89                                       
CONECT   48   41   47   47   90                                       
CONECT   49    1                                                      
CONECT   50    1                                                      
CONECT   51    1                                                      
CONECT   52    2                                                      
CONECT   53    2                                                      
CONECT   54    3                                                      
CONECT   55    3                                                      
CONECT   56    4                                                      
CONECT   57    4                                                      
CONECT   58    5                                                      
CONECT   59    5                                                      
CONECT   60    6                                                      
CONECT   61    6                                                      
CONECT   62    7                                                      
CONECT   63   12                                                      
CONECT   64   13                                                      
CONECT   65   14                                                      
CONECT   66   15                                                      
CONECT   67   17                                                      
CONECT   68   17                                                      
CONECT   69   18                                                      
CONECT   70   19                                                      
CONECT   71   19                                                      
CONECT   72   21                                                      
CONECT   73   21                                                      
CONECT   74   23                                                      
CONECT   75   25                                                      
CONECT   76   27                                                      
CONECT   77   27                                                      
CONECT   78   27                                                      
CONECT   79   29                                                      
CONECT   80   30                                                      
CONECT   81   34                                                      
CONECT   82   36                                                      
CONECT   83   36                                                      
CONECT   84   42                                                      
CONECT   85   43                                                      
CONECT   86   46                                                      
CONECT   87   46                                                      
CONECT   88   46                                                      
CONECT   89   47                                                      
CONECT   90   48                                                      
MASTER        0    0    0    0    0    0    0    0   90    0   90    0
END
