COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  N   UNL     1      10.214  -1.250  -0.944  1.00  0.00           N  
HETATM    2  C   UNL     1       8.862  -1.780  -0.726  1.00  0.00           C  
HETATM    3  C   UNL     1       7.958  -0.671  -0.251  1.00  0.00           C  
HETATM    4  O   UNL     1       8.434   0.333   0.236  1.00  0.00           O  
HETATM    5  C   UNL     1       8.911  -2.886   0.330  1.00  0.00           C  
HETATM    6  C   UNL     1       9.727  -4.065  -0.204  1.00  0.00           C  
HETATM    7  S   UNL     1       9.785  -5.376   1.048  1.00  0.00           S  
HETATM    8  C   UNL     1      10.778  -6.664   0.244  1.00  0.00           C  
HETATM    9  N   UNL     1       6.621  -0.795  -0.367  1.00  0.00           N  
HETATM   10  C   UNL     1       5.743   0.283   0.095  1.00  0.00           C  
HETATM   11  C   UNL     1       4.388  -0.284   0.435  1.00  0.00           C  
HETATM   12  O   UNL     1       4.178  -1.471   0.304  1.00  0.00           O  
HETATM   13  C   UNL     1       5.594   1.329  -1.011  1.00  0.00           C  
HETATM   14  C   UNL     1       6.948   1.993  -1.270  1.00  0.00           C  
HETATM   15  C   UNL     1       6.800   3.040  -2.376  1.00  0.00           C  
HETATM   16  N   UNL     1       8.096   3.676  -2.623  1.00  0.00           N  
HETATM   17  C   UNL     1       8.209   4.650  -3.576  1.00  0.00           C  
HETATM   18  N   UNL     1       7.140   5.021  -4.280  1.00  0.00           N  
HETATM   19  N   UNL     1       9.388   5.229  -3.802  1.00  0.00           N1+
HETATM   20  N   UNL     1       3.411   0.528   0.884  1.00  0.00           N  
HETATM   21  C   UNL     1       2.095  -0.023   1.215  1.00  0.00           C  
HETATM   22  C   UNL     1       1.052   1.059   1.092  1.00  0.00           C  
HETATM   23  O   UNL     1       1.377   2.179   0.760  1.00  0.00           O  
HETATM   24  C   UNL     1       2.110  -0.555   2.649  1.00  0.00           C  
HETATM   25  O   UNL     1       2.305   0.530   3.558  1.00  0.00           O  
HETATM   26  C   UNL     1       3.250  -1.563   2.807  1.00  0.00           C  
HETATM   27  N   UNL     1      -0.241   0.780   1.350  1.00  0.00           N  
HETATM   28  C   UNL     1      -1.254   1.831   1.230  1.00  0.00           C  
HETATM   29  C   UNL     1      -2.609   1.265   1.570  1.00  0.00           C  
HETATM   30  O   UNL     1      -2.717   0.098   1.882  1.00  0.00           O  
HETATM   31  N   UNL     1      -3.700   2.055   1.528  1.00  0.00           N  
HETATM   32  C   UNL     1      -5.029   1.481   1.753  1.00  0.00           C  
HETATM   33  C   UNL     1      -5.526   0.850   0.479  1.00  0.00           C  
HETATM   34  O   UNL     1      -4.838   0.876  -0.520  1.00  0.00           O  
HETATM   35  C   UNL     1      -5.995   2.586   2.186  1.00  0.00           C  
HETATM   36  C   UNL     1      -5.574   3.124   3.529  1.00  0.00           C  
HETATM   37  O   UNL     1      -4.659   2.602   4.132  1.00  0.00           O  
HETATM   38  N   UNL     1      -6.213   4.184   4.061  1.00  0.00           N  
HETATM   39  N   UNL     1      -6.735   0.255   0.448  1.00  0.00           N  
HETATM   40  C   UNL     1      -7.219  -0.359  -0.791  1.00  0.00           C  
HETATM   41  C   UNL     1      -8.726  -0.392  -0.780  1.00  0.00           C  
HETATM   42  O   UNL     1      -9.335   0.053   0.169  1.00  0.00           O  
HETATM   43  C   UNL     1      -6.678  -1.786  -0.898  1.00  0.00           C  
HETATM   44  N   UNL     1     -12.070  -2.930  -1.980  1.00  0.00           N  
HETATM   45  C   UNL     1     -11.360  -2.194  -1.115  1.00  0.00           C  
HETATM   46  C   UNL     1     -10.860  -0.949  -1.815  1.00  0.00           C  
HETATM   47  N   UNL     1      -9.396  -0.917  -1.826  1.00  0.00           N  
HETATM   48  C   UNL     1     -11.410  -1.095  -3.249  1.00  0.00           C  
HETATM   49  C   UNL     1     -12.163  -2.407  -3.208  1.00  0.00           C  
HETATM   50  O   UNL     1     -11.151  -2.480   0.044  1.00  0.00           O  
HETATM   51  O   UNL     1     -12.756  -2.905  -4.141  1.00  0.00           O  
HETATM   52  H   UNL     1      10.219  -0.563  -1.683  1.00  0.00           H  
HETATM   53  H   UNL     1      10.594  -0.866  -0.091  1.00  0.00           H  
HETATM   54  H   UNL     1       8.476  -2.187  -1.661  1.00  0.00           H  
HETATM   55  H   UNL     1       9.378  -2.501   1.237  1.00  0.00           H  
HETATM   56  H   UNL     1       7.898  -3.218   0.556  1.00  0.00           H  
HETATM   57  H   UNL     1       9.259  -4.449  -1.111  1.00  0.00           H  
HETATM   58  H   UNL     1      10.740  -3.733  -0.430  1.00  0.00           H  
HETATM   59  H   UNL     1      10.284  -6.983  -0.674  1.00  0.00           H  
HETATM   60  H   UNL     1      11.765  -6.267   0.007  1.00  0.00           H  
HETATM   61  H   UNL     1      10.881  -7.516   0.916  1.00  0.00           H  
HETATM   62  H   UNL     1       6.240  -1.598  -0.757  1.00  0.00           H  
HETATM   63  H   UNL     1       6.174   0.749   0.981  1.00  0.00           H  
HETATM   64  H   UNL     1       5.246   0.846  -1.924  1.00  0.00           H  
HETATM   65  H   UNL     1       4.872   2.085  -0.702  1.00  0.00           H  
HETATM   66  H   UNL     1       7.296   2.476  -0.357  1.00  0.00           H  
HETATM   67  H   UNL     1       7.670   1.238  -1.579  1.00  0.00           H  
HETATM   68  H   UNL     1       6.452   2.557  -3.289  1.00  0.00           H  
HETATM   69  H   UNL     1       6.078   3.796  -2.067  1.00  0.00           H  
HETATM   70  H   UNL     1       8.875   3.406  -2.111  1.00  0.00           H  
HETATM   71  H   UNL     1       6.282   4.600  -4.116  1.00  0.00           H  
HETATM   72  H   UNL     1       7.220   5.713  -4.956  1.00  0.00           H  
HETATM   73  H   UNL     1      10.166   4.959  -3.290  1.00  0.00           H  
HETATM   74  H   UNL     1       9.468   5.920  -4.477  1.00  0.00           H  
HETATM   75  H   UNL     1       3.580   1.478   0.989  1.00  0.00           H  
HETATM   76  H   UNL     1       1.858  -0.836   0.528  1.00  0.00           H  
HETATM   77  H   UNL     1       1.161  -1.044   2.866  1.00  0.00           H  
HETATM   78  H   UNL     1       2.325   0.266   4.488  1.00  0.00           H  
HETATM   79  H   UNL     1       3.102  -2.391   2.114  1.00  0.00           H  
HETATM   80  H   UNL     1       4.200  -1.074   2.591  1.00  0.00           H  
HETATM   81  H   UNL     1       3.262  -1.942   3.829  1.00  0.00           H  
HETATM   82  H   UNL     1      -0.501  -0.116   1.615  1.00  0.00           H  
HETATM   83  H   UNL     1      -1.018   2.644   1.916  1.00  0.00           H  
HETATM   84  H   UNL     1      -1.265   2.211   0.208  1.00  0.00           H  
HETATM   85  H   UNL     1      -3.605   3.003   1.348  1.00  0.00           H  
HETATM   86  H   UNL     1      -4.970   0.724   2.535  1.00  0.00           H  
HETATM   87  H   UNL     1      -5.978   3.391   1.451  1.00  0.00           H  
HETATM   88  H   UNL     1      -7.003   2.179   2.257  1.00  0.00           H  
HETATM   89  H   UNL     1      -6.944   4.601   3.579  1.00  0.00           H  
HETATM   90  H   UNL     1      -5.942   4.530   4.926  1.00  0.00           H  
HETATM   91  H   UNL     1      -7.286   0.234   1.247  1.00  0.00           H  
HETATM   92  H   UNL     1      -6.875   0.226  -1.644  1.00  0.00           H  
HETATM   93  H   UNL     1      -7.022  -2.370  -0.045  1.00  0.00           H  
HETATM   94  H   UNL     1      -7.038  -2.242  -1.820  1.00  0.00           H  
HETATM   95  H   UNL     1      -5.588  -1.762  -0.906  1.00  0.00           H  
HETATM   96  H   UNL     1     -12.480  -3.775  -1.737  1.00  0.00           H  
HETATM   97  H   UNL     1     -11.259  -0.054  -1.337  1.00  0.00           H  
HETATM   98  H   UNL     1      -8.908  -1.273  -2.585  1.00  0.00           H  
HETATM   99  H   UNL     1     -12.085  -0.272  -3.486  1.00  0.00           H  
HETATM  100  H   UNL     1     -10.594  -1.143  -3.969  1.00  0.00           H  
CONECT    1    2   52   53                                            
CONECT    2    1    3    5   54                                       
CONECT    3    2    4    4    9                                       
CONECT    4    3    3                                                 
CONECT    5    2    6   55   56                                       
CONECT    6    5    7   57   58                                       
CONECT    7    6    8                                                 
CONECT    8    7   59   60   61                                       
CONECT    9   10   62    3                                            
CONECT   10    9   11   13   63                                       
CONECT   11   10   12   12   20                                       
CONECT   12   11   11                                                 
CONECT   13   10   14   64   65                                       
CONECT   14   13   15   66   67                                       
CONECT   15   14   16   68   69                                       
CONECT   16   15   17   70                                            
CONECT   17   16   18   19   19                                       
CONECT   18   17   71   72                                            
CONECT   19   17   17   73   74                                       
CONECT   20   21   75   11                                            
CONECT   21   20   22   24   76                                       
CONECT   22   21   23   23   27                                       
CONECT   23   22   22                                                 
CONECT   24   21   25   26   77                                       
CONECT   25   24   78                                                 
CONECT   26   24   79   80   81                                       
CONECT   27   28   82   22                                            
CONECT   28   27   29   83   84                                       
CONECT   29   28   30   30   31                                       
CONECT   30   29   29                                                 
CONECT   31   32   85   29                                            
CONECT   32   31   33   35   86                                       
CONECT   33   32   34   34   39                                       
CONECT   34   33   33                                                 
CONECT   35   32   36   87   88                                       
CONECT   36   35   37   37   38                                       
CONECT   37   36   36                                                 
CONECT   38   36   89   90                                            
CONECT   39   40   91   33                                            
CONECT   40   39   41   43   92                                       
CONECT   41   40   42   42   47                                       
CONECT   42   41   41                                                 
CONECT   43   40   93   94   95                                       
CONECT   44   45   49   96                                            
CONECT   45   44   46   50   50                                       
CONECT   46   45   47   48   97                                       
CONECT   47   46   98   41                                            
CONECT   48   46   49   99  100                                       
CONECT   49   44   48   51   51                                       
CONECT   50   45   45                                                 
CONECT   51   49   49                                                 
CONECT   52    1                                                      
CONECT   53    1                                                      
CONECT   54    2                                                      
CONECT   55    5                                                      
CONECT   56    5                                                      
CONECT   57    6                                                      
CONECT   58    6                                                      
CONECT   59    8                                                      
CONECT   60    8                                                      
CONECT   61    8                                                      
CONECT   62    9                                                      
CONECT   63   10                                                      
CONECT   64   13                                                      
CONECT   65   13                                                      
CONECT   66   14                                                      
CONECT   67   14                                                      
CONECT   68   15                                                      
CONECT   69   15                                                      
CONECT   70   16                                                      
CONECT   71   18                                                      
CONECT   72   18                                                      
CONECT   73   19                                                      
CONECT   74   19                                                      
CONECT   75   20                                                      
CONECT   76   21                                                      
CONECT   77   24                                                      
CONECT   78   25                                                      
CONECT   79   26                                                      
CONECT   80   26                                                      
CONECT   81   26                                                      
CONECT   82   27                                                      
CONECT   83   28                                                      
CONECT   84   28                                                      
CONECT   85   31                                                      
CONECT   86   32                                                      
CONECT   87   35                                                      
CONECT   88   35                                                      
CONECT   89   38                                                      
CONECT   90   38                                                      
CONECT   91   39                                                      
CONECT   92   40                                                      
CONECT   93   43                                                      
CONECT   94   43                                                      
CONECT   95   43                                                      
CONECT   96   44                                                      
CONECT   97   46                                                      
CONECT   98   47                                                      
CONECT   99   48                                                      
CONECT  100   48                                                      
MASTER        0    0    0    0    0    0    0    0  100    0  100    0
END
