COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -5.463  -1.355   0.116  1.00  0.00           C  
HETATM    2  C   UNL     1      -4.636  -2.490   0.089  1.00  0.00           C  
HETATM    3  C   UNL     1      -5.240  -3.753   0.208  1.00  0.00           C  
HETATM    4  C   UNL     1      -3.349  -0.747  -0.118  1.00  0.00           C  
HETATM    5  N   UNL     1      -6.561  -3.814   0.339  1.00  0.00           N  
HETATM    6  N   UNL     1      -6.775  -1.514   0.251  1.00  0.00           N  
HETATM    7  C   UNL     1       6.304  -0.684   0.130  1.00  0.00           C  
HETATM    8  C   UNL     1       7.550  -0.101  -0.016  1.00  0.00           C  
HETATM    9 BR   UNL     1       8.567   0.356   1.512  1.00  0.00          Br  
HETATM   10  C   UNL     1       8.053   0.147  -1.281  1.00  0.00           C  
HETATM   11  C   UNL     1       7.310  -0.187  -2.398  1.00  0.00           C  
HETATM   12  C   UNL     1       6.065  -0.769  -2.251  1.00  0.00           C  
HETATM   13  C   UNL     1       5.564  -1.022  -0.987  1.00  0.00           C  
HETATM   14  C   UNL     1       4.207  -1.657  -0.827  1.00  0.00           C  
HETATM   15  C   UNL     1       3.137  -0.565  -0.766  1.00  0.00           C  
HETATM   16  N   UNL     1       1.818  -1.183  -0.611  1.00  0.00           N  
HETATM   17  C   UNL     1       0.717  -0.409  -0.533  1.00  0.00           C  
HETATM   18  O   UNL     1       0.819   0.798  -0.591  1.00  0.00           O  
HETATM   19  C   UNL     1      -0.640  -1.044  -0.373  1.00  0.00           C  
HETATM   20  S   UNL     1      -1.906   0.248  -0.300  1.00  0.00           S  
HETATM   21  N   UNL     1      -3.359  -2.056  -0.055  1.00  0.00           N  
HETATM   22  N   UNL     1      -4.476  -4.908   0.187  1.00  0.00           N  
HETATM   23  C   UNL     1      -7.297  -2.718   0.359  1.00  0.00           C  
HETATM   24  N   UNL     1      -4.627  -0.269  -0.011  1.00  0.00           N  
HETATM   25  C1* UNL     1      -5.031   1.139  -0.030  1.00  0.00           C  
HETATM   26  O4* UNL     1      -4.250   1.878  -0.993  1.00  0.00           O  
HETATM   27  C4* UNL     1      -4.320   3.264  -0.615  1.00  0.00           C  
HETATM   28  C5* UNL     1      -2.998   3.960  -0.946  1.00  0.00           C  
HETATM   29  O5* UNL     1      -2.822   3.999  -2.364  1.00  0.00           O  
HETATM   30  C3* UNL     1      -4.571   3.312   0.904  1.00  0.00           C  
HETATM   31  O3* UNL     1      -5.789   4.005   1.188  1.00  0.00           O  
HETATM   32  C2* UNL     1      -4.686   1.824   1.317  1.00  0.00           C  
HETATM   33  O2* UNL     1      -5.737   1.638   2.267  1.00  0.00           O  
HETATM   34  H   UNL     1       5.912  -0.878   1.117  1.00  0.00           H  
HETATM   35  H   UNL     1       9.026   0.603  -1.395  1.00  0.00           H  
HETATM   36  H   UNL     1       7.702   0.007  -3.385  1.00  0.00           H  
HETATM   37  H   UNL     1       5.485  -1.030  -3.123  1.00  0.00           H  
HETATM   38  H   UNL     1       4.010  -2.311  -1.677  1.00  0.00           H  
HETATM   39  H   UNL     1       4.185  -2.241   0.093  1.00  0.00           H  
HETATM   40  H   UNL     1       3.335   0.089   0.084  1.00  0.00           H  
HETATM   41  H   UNL     1       3.160   0.018  -1.686  1.00  0.00           H  
HETATM   42  H   UNL     1       1.737  -2.148  -0.564  1.00  0.00           H  
HETATM   43  H   UNL     1      -0.838  -1.698  -1.223  1.00  0.00           H  
HETATM   44  H   UNL     1      -0.663  -1.627   0.547  1.00  0.00           H  
HETATM   45  H   UNL     1      -4.904  -5.775   0.269  1.00  0.00           H  
HETATM   46  H   UNL     1      -3.512  -4.851   0.091  1.00  0.00           H  
HETATM   47  H   UNL     1      -8.368  -2.812   0.467  1.00  0.00           H  
HETATM   48  H1* UNL     1      -6.095   1.229  -0.245  1.00  0.00           H  
HETATM   49  H4* UNL     1      -5.140   3.751  -1.143  1.00  0.00           H  
HETATM   50 H5*1 UNL     1      -3.016   4.977  -0.554  1.00  0.00           H  
HETATM   51 H5*2 UNL     1      -2.174   3.410  -0.492  1.00  0.00           H  
HETATM   52  H5* UNL     1      -2.002   4.427  -2.646  1.00  0.00           H  
HETATM   53  H3* UNL     1      -3.735   3.788   1.415  1.00  0.00           H  
HETATM   54  H3* UNL     1      -5.793   4.927   0.896  1.00  0.00           H  
HETATM   55  H2* UNL     1      -3.739   1.455   1.710  1.00  0.00           H  
HETATM   56  H2* UNL     1      -5.568   2.049   3.126  1.00  0.00           H  
CONECT    1    2    2    6   24                                       
CONECT    2    3   21    1    1                                       
CONECT    3   22    5    5    2                                       
CONECT    4   21   21   20   24                                       
CONECT    5    3    3   23                                            
CONECT    6   23   23    1                                            
CONECT    7   13   13    8   34                                       
CONECT    8    7    9   10   10                                       
CONECT    9    8                                                      
CONECT   10    8    8   11   35                                       
CONECT   11   12   12   10   36                                       
CONECT   12   13   11   11   37                                       
CONECT   13   14    7    7   12                                       
CONECT   14   15   13   38   39                                       
CONECT   15   14   16   40   41                                       
CONECT   16   15   17   42                                            
CONECT   17   16   18   18   19                                       
CONECT   18   17   17                                                 
CONECT   19   17   20   43   44                                       
CONECT   20   19    4                                                 
CONECT   21    2    4    4                                            
CONECT   22    3   45   46                                            
CONECT   23    5    6    6   47                                       
CONECT   24    4    1   25                                            
CONECT   25   24   26   32   48                                       
CONECT   26   25   27                                                 
CONECT   27   26   28   30   49                                       
CONECT   28   27   29   50   51                                       
CONECT   29   28   52                                                 
CONECT   30   32   27   31   53                                       
CONECT   31   30   54                                                 
CONECT   32   25   30   33   55                                       
CONECT   33   32   56                                                 
CONECT   34    7                                                      
CONECT   35   10                                                      
CONECT   36   11                                                      
CONECT   37   12                                                      
CONECT   38   14                                                      
CONECT   39   14                                                      
CONECT   40   15                                                      
CONECT   41   15                                                      
CONECT   42   16                                                      
CONECT   43   19                                                      
CONECT   44   19                                                      
CONECT   45   22                                                      
CONECT   46   22                                                      
CONECT   47   23                                                      
CONECT   48   25                                                      
CONECT   49   27                                                      
CONECT   50   28                                                      
CONECT   51   28                                                      
CONECT   52   29                                                      
CONECT   53   30                                                      
CONECT   54   31                                                      
CONECT   55   32                                                      
CONECT   56   33                                                      
MASTER        0    0    0    0    0    0    0    0   56    0   56    0
END
