COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       4.695   3.797   1.691  1.00  0.00           C  
HETATM    2  O   UNL     1       4.886   4.566   0.772  1.00  0.00           O  
HETATM    3  C   UNL     1       5.005   4.220   3.104  1.00  0.00           C  
HETATM    4  N   UNL     1       4.200   2.568   1.449  1.00  0.00           N  
HETATM    5  C   UNL     1       3.892   2.159   0.076  1.00  0.00           C  
HETATM    6  C   UNL     1       2.839   1.082   0.096  1.00  0.00           C  
HETATM    7  O   UNL     1       2.388   0.694   1.153  1.00  0.00           O  
HETATM    8  C   UNL     1       5.160   1.620  -0.592  1.00  0.00           C  
HETATM    9  C   UNL     1       6.229   2.714  -0.612  1.00  0.00           C  
HETATM   10  C   UNL     1       5.677   0.415   0.196  1.00  0.00           C  
HETATM   11  N   UNL     1       2.396   0.550  -1.061  1.00  0.00           N  
HETATM   12  C   UNL     1       1.372  -0.497  -1.041  1.00  0.00           C  
HETATM   13  C   UNL     1       0.124   0.034  -0.384  1.00  0.00           C  
HETATM   14  O   UNL     1       0.185   1.007   0.338  1.00  0.00           O  
HETATM   15  C   UNL     1       1.889  -1.702  -0.254  1.00  0.00           C  
HETATM   16  C   UNL     1       3.082  -2.317  -0.989  1.00  0.00           C  
HETATM   17  C   UNL     1       3.600  -3.523  -0.202  1.00  0.00           C  
HETATM   18  N   UNL     1       4.742  -4.111  -0.905  1.00  0.00           N  
HETATM   19  C   UNL     1       5.374  -5.208  -0.386  1.00  0.00           C  
HETATM   20  N   UNL     1       4.951  -5.740   0.759  1.00  0.00           N  
HETATM   21  N   UNL     1       6.412  -5.743  -1.026  1.00  0.00           N1+
HETATM   22  N   UNL     1      -1.061  -0.572  -0.599  1.00  0.00           N  
HETATM   23  C   UNL     1      -2.274  -0.056   0.040  1.00  0.00           C  
HETATM   24  C   UNL     1      -3.284  -1.167   0.171  1.00  0.00           C  
HETATM   25  O   UNL     1      -3.017  -2.280  -0.230  1.00  0.00           O  
HETATM   26  C   UNL     1      -2.861   1.069  -0.814  1.00  0.00           C  
HETATM   27  C   UNL     1      -1.887   2.248  -0.844  1.00  0.00           C  
HETATM   28  S   UNL     1      -2.583   3.582  -1.857  1.00  0.00           S  
HETATM   29  C   UNL     1      -1.306   4.867  -1.773  1.00  0.00           C  
HETATM   30  N   UNL     1      -4.484  -0.924   0.734  1.00  0.00           N  
HETATM   31  C   UNL     1      -5.466  -2.003   0.861  1.00  0.00           C  
HETATM   32  C   UNL     1      -5.191  -2.795   2.141  1.00  0.00           C  
HETATM   33  C   UNL     1      -6.874  -1.408   0.923  1.00  0.00           C  
HETATM   34  O   UNL     1      -6.974  -0.538   2.052  1.00  0.00           O  
HETATM   35  C   UNL     1      -7.149  -0.617  -0.357  1.00  0.00           C  
HETATM   36 CL   UNL     1      -8.857  -0.038  -0.351  1.00  0.00          Cl  
HETATM   37  H   UNL     1       4.123   4.682   3.547  1.00  0.00           H  
HETATM   38  H   UNL     1       5.290   3.346   3.690  1.00  0.00           H  
HETATM   39  H   UNL     1       5.826   4.937   3.097  1.00  0.00           H  
HETATM   40  H   UNL     1       4.046   1.953   2.183  1.00  0.00           H  
HETATM   41  H   UNL     1       3.524   3.018  -0.485  1.00  0.00           H  
HETATM   42  H   UNL     1       4.931   1.316  -1.613  1.00  0.00           H  
HETATM   43  H   UNL     1       6.458   3.017   0.410  1.00  0.00           H  
HETATM   44  H   UNL     1       7.132   2.330  -1.087  1.00  0.00           H  
HETATM   45  H   UNL     1       5.861   3.572  -1.173  1.00  0.00           H  
HETATM   46  H   UNL     1       4.915  -0.364   0.210  1.00  0.00           H  
HETATM   47  H   UNL     1       6.580   0.031  -0.280  1.00  0.00           H  
HETATM   48  H   UNL     1       5.906   0.719   1.217  1.00  0.00           H  
HETATM   49  H   UNL     1       2.757   0.860  -1.906  1.00  0.00           H  
HETATM   50  H   UNL     1       1.143  -0.801  -2.063  1.00  0.00           H  
HETATM   51  H   UNL     1       2.201  -1.381   0.739  1.00  0.00           H  
HETATM   52  H   UNL     1       1.097  -2.445  -0.164  1.00  0.00           H  
HETATM   53  H   UNL     1       2.770  -2.639  -1.983  1.00  0.00           H  
HETATM   54  H   UNL     1       3.875  -1.575  -1.080  1.00  0.00           H  
HETATM   55  H   UNL     1       3.912  -3.201   0.792  1.00  0.00           H  
HETATM   56  H   UNL     1       2.807  -4.265  -0.111  1.00  0.00           H  
HETATM   57  H   UNL     1       5.050  -3.724  -1.739  1.00  0.00           H  
HETATM   58  H   UNL     1       4.194  -5.351   1.225  1.00  0.00           H  
HETATM   59  H   UNL     1       5.399  -6.518   1.127  1.00  0.00           H  
HETATM   60  H   UNL     1       6.721  -5.355  -1.860  1.00  0.00           H  
HETATM   61  H   UNL     1       6.860  -6.521  -0.658  1.00  0.00           H  
HETATM   62  H   UNL     1      -1.110  -1.350  -1.176  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.028   0.329   1.030  1.00  0.00           H  
HETATM   64  H   UNL     1      -3.025   0.707  -1.829  1.00  0.00           H  
HETATM   65  H   UNL     1      -3.810   1.393  -0.387  1.00  0.00           H  
HETATM   66  H   UNL     1      -1.723   2.610   0.171  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.938   1.924  -1.272  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.157   5.164  -0.735  1.00  0.00           H  
HETATM   69  H   UNL     1      -0.372   4.478  -2.178  1.00  0.00           H  
HETATM   70  H   UNL     1      -1.622   5.733  -2.356  1.00  0.00           H  
HETATM   71  H   UNL     1      -4.698  -0.033   1.054  1.00  0.00           H  
HETATM   72  H   UNL     1      -5.390  -2.667   0.000  1.00  0.00           H  
HETATM   73  H   UNL     1      -5.267  -2.131   3.002  1.00  0.00           H  
HETATM   74  H   UNL     1      -5.921  -3.598   2.236  1.00  0.00           H  
HETATM   75  H   UNL     1      -4.188  -3.219   2.097  1.00  0.00           H  
HETATM   76  H   UNL     1      -7.604  -2.211   1.017  1.00  0.00           H  
HETATM   77  H   UNL     1      -6.352   0.203   2.034  1.00  0.00           H  
HETATM   78  H   UNL     1      -6.476   0.239  -0.407  1.00  0.00           H  
HETATM   79  H   UNL     1      -6.986  -1.258  -1.223  1.00  0.00           H  
CONECT    1    2    2    3    4                                       
CONECT    2    1    1                                                 
CONECT    3    1   37   38   39                                       
CONECT    4    5   40    1                                            
CONECT    5    4    6    8   41                                       
CONECT    6    5    7    7   11                                       
CONECT    7    6    6                                                 
CONECT    8    5    9   10   42                                       
CONECT    9    8   43   44   45                                       
CONECT   10    8   46   47   48                                       
CONECT   11   12   49    6                                            
CONECT   12   11   13   15   50                                       
CONECT   13   12   14   14   22                                       
CONECT   14   13   13                                                 
CONECT   15   12   16   51   52                                       
CONECT   16   15   17   53   54                                       
CONECT   17   16   18   55   56                                       
CONECT   18   17   19   57                                            
CONECT   19   18   20   21   21                                       
CONECT   20   19   58   59                                            
CONECT   21   19   19   60   61                                       
CONECT   22   23   62   13                                            
CONECT   23   22   24   26   63                                       
CONECT   24   23   25   25   30                                       
CONECT   25   24   24                                                 
CONECT   26   23   27   64   65                                       
CONECT   27   26   28   66   67                                       
CONECT   28   27   29                                                 
CONECT   29   28   68   69   70                                       
CONECT   30   31   71   24                                            
CONECT   31   33   32   30   72                                       
CONECT   32   31   73   74   75                                       
CONECT   33   34   35   31   76                                       
CONECT   34   33   77                                                 
CONECT   35   33   36   78   79                                       
CONECT   36   35                                                      
CONECT   37    3                                                      
CONECT   38    3                                                      
CONECT   39    3                                                      
CONECT   40    4                                                      
CONECT   41    5                                                      
CONECT   42    8                                                      
CONECT   43    9                                                      
CONECT   44    9                                                      
CONECT   45    9                                                      
CONECT   46   10                                                      
CONECT   47   10                                                      
CONECT   48   10                                                      
CONECT   49   11                                                      
CONECT   50   12                                                      
CONECT   51   15                                                      
CONECT   52   15                                                      
CONECT   53   16                                                      
CONECT   54   16                                                      
CONECT   55   17                                                      
CONECT   56   17                                                      
CONECT   57   18                                                      
CONECT   58   20                                                      
CONECT   59   20                                                      
CONECT   60   21                                                      
CONECT   61   21                                                      
CONECT   62   22                                                      
CONECT   63   23                                                      
CONECT   64   26                                                      
CONECT   65   26                                                      
CONECT   66   27                                                      
CONECT   67   27                                                      
CONECT   68   29                                                      
CONECT   69   29                                                      
CONECT   70   29                                                      
CONECT   71   30                                                      
CONECT   72   31                                                      
CONECT   73   32                                                      
CONECT   74   32                                                      
CONECT   75   32                                                      
CONECT   76   33                                                      
CONECT   77   34                                                      
CONECT   78   35                                                      
CONECT   79   35                                                      
MASTER        0    0    0    0    0    0    0    0   79    0   79    0
END
