COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.0.0
HETATM    1  C   UNL     1       5.166   0.045  -0.614  1.00  0.00           C  
HETATM    2  C   UNL     1       4.092  -0.087   0.428  1.00  0.00           C  
HETATM    3  C   UNL     1       5.229  -0.260  -1.956  1.00  0.00           C  
HETATM    4  C   UNL     1       2.839   0.711   0.048  1.00  0.00           C  
HETATM    5  C   UNL     1       6.389  -0.015  -2.668  1.00  0.00           C  
HETATM    6  C   UNL     1       7.428   0.843  -0.686  1.00  0.00           C  
HETATM    7  C   UNL     1       1.706  -0.340  -0.005  1.00  0.00           C  
HETATM    8  C   UNL     1       7.485   0.537  -2.030  1.00  0.00           C  
HETATM    9  C   UNL     1       0.424   0.242   0.532  1.00  0.00           C  
HETATM   10  N   UNL     1       2.179  -1.446   0.868  1.00  0.00           N  
HETATM   11  O   UNL     1       0.077  -0.002   1.663  1.00  0.00           O  
HETATM   12  C   UNL     1       3.636  -1.544   0.584  1.00  0.00           C  
HETATM   13  C   UNL     1       4.711   0.434   1.696  1.00  0.00           C  
HETATM   14  O   UNL     1       4.181   0.503   2.785  1.00  0.00           O  
HETATM   15  N   UNL     1       5.967   0.808   1.388  1.00  0.00           N  
HETATM   16  C   UNL     1       6.265   0.594   0.040  1.00  0.00           C  
HETATM   17  C   UNL     1      -1.555   1.556   0.336  1.00  0.00           C  
HETATM   18  C   UNL     1      -1.798   2.948  -0.221  1.00  0.00           C  
HETATM   19  O   UNL     1      -0.333   1.031  -0.247  1.00  0.00           O  
HETATM   20  C   UNL     1      -3.055   3.539   0.435  1.00  0.00           C  
HETATM   21  S   UNL     1      -4.482   2.638  -0.242  1.00  0.00           S  
HETATM   22  C   UNL     1      -3.974   0.948  -0.182  1.00  0.00           C  
HETATM   23  C   UNL     1      -2.669   0.590   0.065  1.00  0.00           C  
HETATM   24  C   UNL     1      -2.334  -0.764   0.074  1.00  0.00           C  
HETATM   25  C   UNL     1      -3.289  -1.732  -0.148  1.00  0.00           C  
HETATM   26  C   UNL     1      -4.602  -1.365  -0.383  1.00  0.00           C  
HETATM   27  C   UNL     1      -4.937  -0.027  -0.402  1.00  0.00           C  
HETATM   28 BR   UNL     1      -2.806  -3.561  -0.130  1.00  0.00          Br  
HETATM   29  O   UNL     1      -5.587   2.707   0.648  1.00  0.00           O  
HETATM   30  O   UNL     1      -4.636   2.914  -1.628  1.00  0.00           O  
HETATM   31  H   UNL     1       4.372  -0.691  -2.451  1.00  0.00           H  
HETATM   32  H   UNL     1       2.623   1.464   0.806  1.00  0.00           H  
HETATM   33  H   UNL     1       2.969   1.181  -0.927  1.00  0.00           H  
HETATM   34  H   UNL     1       6.439  -0.254  -3.720  1.00  0.00           H  
HETATM   35  H   UNL     1       8.289   1.268  -0.193  1.00  0.00           H  
HETATM   36  H   UNL     1       1.563  -0.694  -1.026  1.00  0.00           H  
HETATM   37  H   UNL     1       8.391   0.728  -2.586  1.00  0.00           H  
HETATM   38  H   UNL     1       2.013  -1.235   1.840  1.00  0.00           H  
HETATM   39  H   UNL     1       3.808  -2.098  -0.339  1.00  0.00           H  
HETATM   40  H   UNL     1       4.155  -2.018   1.417  1.00  0.00           H  
HETATM   41  H   UNL     1       6.593   1.184   2.027  1.00  0.00           H  
HETATM   42  H   UNL     1      -1.416   1.633   1.415  1.00  0.00           H  
HETATM   43  H   UNL     1      -0.940   3.583  -0.003  1.00  0.00           H  
HETATM   44  H   UNL     1      -1.944   2.888  -1.300  1.00  0.00           H  
HETATM   45  H   UNL     1      -3.009   3.404   1.515  1.00  0.00           H  
HETATM   46  H   UNL     1      -3.136   4.599   0.195  1.00  0.00           H  
HETATM   47  H   UNL     1      -1.311  -1.058   0.257  1.00  0.00           H  
HETATM   48  H   UNL     1      -5.357  -2.118  -0.552  1.00  0.00           H  
HETATM   49  H   UNL     1      -5.960   0.265  -0.589  1.00  0.00           H  
CONECT    1    3    2   16   16                                       
CONECT    2   12    4    1   13                                       
CONECT    3    5    5    1   31                                       
CONECT    4    7    2   32   33                                       
CONECT    5    3    3    8   34                                       
CONECT    6    8    8   16   35                                       
CONECT    7   10    4    9   36                                       
CONECT    8    5    6    6   37                                       
CONECT    9    7   11   11   19                                       
CONECT   10    7   12   38                                            
CONECT   11    9    9                                                 
CONECT   12   10    2   39   40                                       
CONECT   13    2   15   14   14                                       
CONECT   14   13   13                                                 
CONECT   15   16   13   41                                            
CONECT   16    1    1    6   15                                       
CONECT   17   19   23   18   42                                       
CONECT   18   17   20   43   44                                       
CONECT   19    9   17                                                 
CONECT   20   18   21   45   46                                       
CONECT   21   22   20   29   29                                       
CONECT   21   30   30                                                 
CONECT   22   23   23   27   21                                       
CONECT   23   24   17   22   22                                       
CONECT   24   25   25   23   47                                       
CONECT   25   28   24   24   26                                       
CONECT   26   25   27   27   48                                       
CONECT   27   26   26   22   49                                       
CONECT   28   25                                                      
CONECT   29   21   21                                                 
CONECT   30   21   21                                                 
CONECT   31    3                                                      
CONECT   32    4                                                      
CONECT   33    4                                                      
CONECT   34    5                                                      
CONECT   35    6                                                      
CONECT   36    7                                                      
CONECT   37    8                                                      
CONECT   38   10                                                      
CONECT   39   12                                                      
CONECT   40   12                                                      
CONECT   41   15                                                      
CONECT   42   17                                                      
CONECT   43   18                                                      
CONECT   44   18                                                      
CONECT   45   20                                                      
CONECT   46   20                                                      
CONECT   47   24                                                      
CONECT   48   26                                                      
CONECT   49   27                                                      
MASTER        0    0    0    0    0    0    0    0   49    0   49    0
END
