COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       5.839   0.444  -0.173  1.00  0.00           C  
HETATM    2  C   UNL     1       4.522   0.432  -0.907  1.00  0.00           C  
HETATM    3  C   UNL     1       1.042  -0.104   0.033  1.00  0.00           C  
HETATM    4  C   UNL     1      -2.572   0.430   0.152  1.00  0.00           C  
HETATM    5  C   UNL     1      -4.985   0.117   0.284  1.00  0.00           C  
HETATM    6  C   UNL     1      -5.415  -2.300   0.635  1.00  0.00           C  
HETATM    7  C   UNL     1      -4.518  -4.847   0.041  1.00  0.00           C  
HETATM    8  C   UNL     1      -4.034  -6.238  -0.279  1.00  0.00           C  
HETATM    9  C   UNL     1      -5.885  -2.954  -0.489  1.00  0.00           C  
HETATM   10  C   UNL     1      -4.703   2.536  -0.270  1.00  0.00           C  
HETATM   11  C   UNL     1      -4.239   5.219  -0.998  1.00  0.00           C  
HETATM   12  C   UNL     1      -5.436  -4.227  -0.786  1.00  0.00           C  
HETATM   13  N   UNL     1      -4.920  -7.223   0.356  1.00  0.00           N  
HETATM   14  C   UNL     1      -4.053  -4.196   1.168  1.00  0.00           C  
HETATM   15  C   UNL     1      -4.497  -2.920   1.462  1.00  0.00           C  
HETATM   16  C   UNL     1      -5.900  -0.910   0.956  1.00  0.00           C  
HETATM   17  C   UNL     1      -5.547   1.523   0.505  1.00  0.00           C  
HETATM   18  S   UNL     1      -5.369   4.203  -0.008  1.00  0.00           S  
HETATM   19  O   UNL     1      -6.664   4.270  -0.589  1.00  0.00           O  
HETATM   20  O   UNL     1      -5.205   4.547   1.361  1.00  0.00           O  
HETATM   21  N   UNL     1      -3.643   0.030   0.866  1.00  0.00           N  
HETATM   22  O   UNL     1      -2.707   0.774  -1.003  1.00  0.00           O  
HETATM   23  C   UNL     1      -1.207   0.450   0.789  1.00  0.00           C  
HETATM   24  C   UNL     1      -1.038   1.740   1.594  1.00  0.00           C  
HETATM   25  C   UNL     1      -2.030   1.749   2.758  1.00  0.00           C  
HETATM   26  O   UNL     1       0.295   1.813   2.104  1.00  0.00           O  
HETATM   27  N   UNL     1      -0.180   0.387  -0.254  1.00  0.00           N  
HETATM   28  O   UNL     1       1.261  -0.587   1.123  1.00  0.00           O  
HETATM   29  C   UNL     1       2.136  -0.053  -1.002  1.00  0.00           C  
HETATM   30  C   UNL     1       1.979  -1.228  -1.969  1.00  0.00           C  
HETATM   31  C   UNL     1       0.641  -1.111  -2.702  1.00  0.00           C  
HETATM   32  C   UNL     1       0.661   0.123  -3.606  1.00  0.00           C  
HETATM   33  C   UNL     1       0.413  -2.363  -3.551  1.00  0.00           C  
HETATM   34  N   UNL     1       3.440  -0.137  -0.340  1.00  0.00           N  
HETATM   35  O   UNL     1       4.436   0.934  -2.007  1.00  0.00           O  
HETATM   36  N   UNL     1       6.700   1.489  -0.733  1.00  0.00           N  
HETATM   37  N   UNL     1       6.407   2.570  -0.638  1.00  0.00           N1+
HETATM   38  N   UNL     1       6.115   3.651  -0.542  1.00  0.00           N1-
HETATM   39  C   UNL     1       6.521  -0.916  -0.327  1.00  0.00           C  
HETATM   40  C   UNL     1       7.776  -0.946   0.506  1.00  0.00           C  
HETATM   41  C   UNL     1       8.978  -0.535  -0.040  1.00  0.00           C  
HETATM   42  C   UNL     1      10.129  -0.562   0.724  1.00  0.00           C  
HETATM   43  C   UNL     1      10.080  -1.000   2.034  1.00  0.00           C  
HETATM   44  C   UNL     1       8.878  -1.411   2.580  1.00  0.00           C  
HETATM   45  C   UNL     1       7.725  -1.379   1.817  1.00  0.00           C  
HETATM   46  H   UNL     1       5.664   0.646   0.884  1.00  0.00           H  
HETATM   47  H   UNL     1      -4.931  -0.089  -0.785  1.00  0.00           H  
HETATM   48  H   UNL     1      -4.041  -6.385  -1.359  1.00  0.00           H  
HETATM   49  H   UNL     1      -3.019  -6.365   0.098  1.00  0.00           H  
HETATM   50  H   UNL     1      -6.602  -2.469  -1.135  1.00  0.00           H  
HETATM   51  H   UNL     1      -3.673   2.497   0.083  1.00  0.00           H  
HETATM   52  H   UNL     1      -4.732   2.296  -1.333  1.00  0.00           H  
HETATM   53  H   UNL     1      -4.281   4.900  -2.040  1.00  0.00           H  
HETATM   54  H   UNL     1      -4.533   6.266  -0.927  1.00  0.00           H  
HETATM   55  H   UNL     1      -3.222   5.101  -0.624  1.00  0.00           H  
HETATM   56  H   UNL     1      -5.803  -4.738  -1.664  1.00  0.00           H  
HETATM   57  H   UNL     1      -4.616  -8.164   0.156  1.00  0.00           H  
HETATM   58  H   UNL     1      -4.980  -7.067   1.351  1.00  0.00           H  
HETATM   59  H   UNL     1      -3.343  -4.683   1.819  1.00  0.00           H  
HETATM   60  H   UNL     1      -4.127  -2.408   2.338  1.00  0.00           H  
HETATM   61  H   UNL     1      -5.883  -0.759   2.035  1.00  0.00           H  
HETATM   62  H   UNL     1      -6.918  -0.785   0.587  1.00  0.00           H  
HETATM   63  H   UNL     1      -6.577   1.562   0.152  1.00  0.00           H  
HETATM   64  H   UNL     1      -5.518   1.763   1.568  1.00  0.00           H  
HETATM   65  H   UNL     1      -3.526  -0.315   1.765  1.00  0.00           H  
HETATM   66  H   UNL     1      -1.103  -0.409   1.454  1.00  0.00           H  
HETATM   67  H   UNL     1      -1.228   2.598   0.949  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.813   0.916   3.427  1.00  0.00           H  
HETATM   69  H   UNL     1      -1.940   2.687   3.306  1.00  0.00           H  
HETATM   70  H   UNL     1      -3.045   1.650   2.372  1.00  0.00           H  
HETATM   71  H   UNL     1       0.978   1.812   1.419  1.00  0.00           H  
HETATM   72  H   UNL     1      -0.380   0.698  -1.150  1.00  0.00           H  
HETATM   73  H   UNL     1       2.069   0.884  -1.555  1.00  0.00           H  
HETATM   74  H   UNL     1       2.793  -1.213  -2.694  1.00  0.00           H  
HETATM   75  H   UNL     1       2.007  -2.164  -1.411  1.00  0.00           H  
HETATM   76  H   UNL     1      -0.164  -1.014  -1.974  1.00  0.00           H  
HETATM   77  H   UNL     1      -0.314   0.244  -4.077  1.00  0.00           H  
HETATM   78  H   UNL     1       0.890   1.007  -3.011  1.00  0.00           H  
HETATM   79  H   UNL     1       1.423  -0.004  -4.376  1.00  0.00           H  
HETATM   80  H   UNL     1       1.218  -2.459  -4.279  1.00  0.00           H  
HETATM   81  H   UNL     1       0.398  -3.241  -2.906  1.00  0.00           H  
HETATM   82  H   UNL     1      -0.541  -2.279  -4.073  1.00  0.00           H  
HETATM   83  H   UNL     1       3.524  -0.602   0.507  1.00  0.00           H  
HETATM   84  H   UNL     1       5.844  -1.702   0.008  1.00  0.00           H  
HETATM   85  H   UNL     1       6.775  -1.079  -1.375  1.00  0.00           H  
HETATM   86  H   UNL     1       9.017  -0.193  -1.064  1.00  0.00           H  
HETATM   87  H   UNL     1      11.068  -0.242   0.297  1.00  0.00           H  
HETATM   88  H   UNL     1      10.979  -1.022   2.631  1.00  0.00           H  
HETATM   89  H   UNL     1       8.839  -1.753   3.604  1.00  0.00           H  
HETATM   90  H   UNL     1       6.786  -1.696   2.245  1.00  0.00           H  
CONECT    1   36   39    2   46                                       
CONECT    2    1   34   35   35                                       
CONECT    3   29   28   28   27                                       
CONECT    4   23   22   22   21                                       
CONECT    5   21   17   16   47                                       
CONECT    6    9    9   15   16                                       
CONECT    7    8   12   12   14                                       
CONECT    8   13    7   48   49                                       
CONECT    9   12    6    6   50                                       
CONECT   10   17   18   51   52                                       
CONECT   11   18   53   54   55                                       
CONECT   12    7    7    9   56                                       
CONECT   13    8   57   58                                            
CONECT   14    7   15   15   59                                       
CONECT   15   14   14    6   60                                       
CONECT   16    5    6   61   62                                       
CONECT   17    5   10   63   64                                       
CONECT   18   11   10   19   19                                       
CONECT   18   20   20                                                 
CONECT   19   18   18                                                 
CONECT   20   18   18                                                 
CONECT   21    4    5   65                                            
CONECT   22    4    4                                                 
CONECT   23   27   24    4   66                                       
CONECT   24   26   25   23   67                                       
CONECT   25   24   68   69   70                                       
CONECT   26   24   71                                                 
CONECT   27    3   23   72                                            
CONECT   28    3    3                                                 
CONECT   29   34   30    3   73                                       
CONECT   30   31   29   74   75                                       
CONECT   31   33   32   30   76                                       
CONECT   32   31   77   78   79                                       
CONECT   33   31   80   81   82                                       
CONECT   34    2   29   83                                            
CONECT   35    2    2                                                 
CONECT   36   37   37    1                                            
CONECT   37   38   38   36   36                                       
CONECT   38   37   37                                                 
CONECT   39    1   40   84   85                                       
CONECT   40   41   39   45   45                                       
CONECT   41   42   42   40   86                                       
CONECT   42   41   41   43   87                                       
CONECT   43   42   44   44   88                                       
CONECT   44   43   43   45   89                                       
CONECT   45   40   40   44   90                                       
CONECT   46    1                                                      
CONECT   47    5                                                      
CONECT   48    8                                                      
CONECT   49    8                                                      
CONECT   50    9                                                      
CONECT   51   10                                                      
CONECT   52   10                                                      
CONECT   53   11                                                      
CONECT   54   11                                                      
CONECT   55   11                                                      
CONECT   56   12                                                      
CONECT   57   13                                                      
CONECT   58   13                                                      
CONECT   59   14                                                      
CONECT   60   15                                                      
CONECT   61   16                                                      
CONECT   62   16                                                      
CONECT   63   17                                                      
CONECT   64   17                                                      
CONECT   65   21                                                      
CONECT   66   23                                                      
CONECT   67   24                                                      
CONECT   68   25                                                      
CONECT   69   25                                                      
CONECT   70   25                                                      
CONECT   71   26                                                      
CONECT   72   27                                                      
CONECT   73   29                                                      
CONECT   74   30                                                      
CONECT   75   30                                                      
CONECT   76   31                                                      
CONECT   77   32                                                      
CONECT   78   32                                                      
CONECT   79   32                                                      
CONECT   80   33                                                      
CONECT   81   33                                                      
CONECT   82   33                                                      
CONECT   83   34                                                      
CONECT   84   39                                                      
CONECT   85   39                                                      
CONECT   86   41                                                      
CONECT   87   42                                                      
CONECT   88   43                                                      
CONECT   89   44                                                      
CONECT   90   45                                                      
MASTER        0    0    0    0    0    0    0    0   90    0   90    0
END
