COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -2.138  -2.596  -1.191  1.00  0.00           C  
HETATM    2  C   UNL     1      -2.258  -1.350  -0.352  1.00  0.00           C  
HETATM    3  C   UNL     1      -3.122  -0.342  -0.732  1.00  0.00           C  
HETATM    4  C   UNL     1      -3.237   0.800   0.041  1.00  0.00           C  
HETATM    5 BR   UNL     1      -4.420   2.180  -0.479  1.00  0.00          Br  
HETATM    6  C   UNL     1      -2.486   0.931   1.195  1.00  0.00           C  
HETATM    7  C   UNL     1      -1.621  -0.079   1.575  1.00  0.00           C  
HETATM    8  C   UNL     1      -1.507  -1.219   0.802  1.00  0.00           C  
HETATM    9  S   UNL     1      -0.411  -2.509   1.291  1.00  0.00           S  
HETATM   10  O   UNL     1       0.236  -2.059   2.474  1.00  0.00           O  
HETATM   11  O   UNL     1      -1.156  -3.716   1.224  1.00  0.00           O  
HETATM   12  N   UNL     1       0.764  -2.619   0.129  1.00  0.00           N  
HETATM   13  C   UNL     1       1.585  -1.517  -0.145  1.00  0.00           C  
HETATM   14  C   UNL     1       1.975  -0.673   0.882  1.00  0.00           C  
HETATM   15  C   UNL     1       2.788   0.418   0.609  1.00  0.00           C  
HETATM   16  N   UNL     1       3.335   1.424   1.405  1.00  0.00           N  
HETATM   17  C   UNL     1       3.155   1.566   2.852  1.00  0.00           C  
HETATM   18  C   UNL     1       4.056   2.243   0.618  1.00  0.00           C  
HETATM   19  O   UNL     1       4.667   3.225   0.999  1.00  0.00           O  
HETATM   20  N   UNL     1       4.002   1.812  -0.656  1.00  0.00           N  
HETATM   21  C   UNL     1       4.660   2.441  -1.804  1.00  0.00           C  
HETATM   22  C   UNL     1       3.211   0.663  -0.698  1.00  0.00           C  
HETATM   23  C   UNL     1       2.819  -0.183  -1.725  1.00  0.00           C  
HETATM   24  C   UNL     1       2.013  -1.274  -1.450  1.00  0.00           C  
HETATM   25  O   UNL     1       1.633  -2.108  -2.455  1.00  0.00           O  
HETATM   26  C   UNL     1       2.107  -1.801  -3.768  1.00  0.00           C  
HETATM   27  H   UNL     1      -2.795  -3.368  -0.791  1.00  0.00           H  
HETATM   28  H   UNL     1      -2.424  -2.371  -2.218  1.00  0.00           H  
HETATM   29  H   UNL     1      -1.107  -2.950  -1.171  1.00  0.00           H  
HETATM   30  H   UNL     1      -3.708  -0.444  -1.634  1.00  0.00           H  
HETATM   31  H   UNL     1      -2.575   1.821   1.799  1.00  0.00           H  
HETATM   32  H   UNL     1      -1.035   0.023   2.476  1.00  0.00           H  
HETATM   33  H   UNL     1       0.884  -3.447  -0.362  1.00  0.00           H  
HETATM   34  H   UNL     1       1.647  -0.863   1.893  1.00  0.00           H  
HETATM   35  H   UNL     1       3.943   1.021   3.371  1.00  0.00           H  
HETATM   36  H   UNL     1       3.203   2.620   3.123  1.00  0.00           H  
HETATM   37  H   UNL     1       2.184   1.161   3.139  1.00  0.00           H  
HETATM   38  H   UNL     1       5.208   3.322  -1.470  1.00  0.00           H  
HETATM   39  H   UNL     1       5.353   1.733  -2.259  1.00  0.00           H  
HETATM   40  H   UNL     1       3.909   2.736  -2.537  1.00  0.00           H  
HETATM   41  H   UNL     1       3.146   0.006  -2.737  1.00  0.00           H  
HETATM   42  H   UNL     1       1.731  -2.542  -4.473  1.00  0.00           H  
HETATM   43  H   UNL     1       1.754  -0.811  -4.059  1.00  0.00           H  
HETATM   44  H   UNL     1       3.197  -1.814  -3.773  1.00  0.00           H  
CONECT    1    2   27   28   29                                       
CONECT    2    3    3    8    1                                       
CONECT    3    4    2    2   30                                       
CONECT    4    5    6    6    3                                       
CONECT    5    4                                                      
CONECT    6    4    4    7   31                                       
CONECT    7    6    8    8   32                                       
CONECT    8    7    7    2    9                                       
CONECT    9    8   10   10   11                                       
CONECT    9   11   12                                                 
CONECT   10    9    9                                                 
CONECT   11    9    9                                                 
CONECT   12    9   13   33                                            
CONECT   13   12   14   14   24                                       
CONECT   14   13   13   15   34                                       
CONECT   15   14   16   22   22                                       
CONECT   16   15   17   18                                            
CONECT   17   16   35   36   37                                       
CONECT   18   16   20   19   19                                       
CONECT   19   18   18                                                 
CONECT   20   22   18   21                                            
CONECT   21   20   38   39   40                                       
CONECT   22   15   15   23   20                                       
CONECT   23   24   24   22   41                                       
CONECT   24   13   25   23   23                                       
CONECT   25   24   26                                                 
CONECT   26   25   42   43   44                                       
CONECT   27    1                                                      
CONECT   28    1                                                      
CONECT   29    1                                                      
CONECT   30    3                                                      
CONECT   31    6                                                      
CONECT   32    7                                                      
CONECT   33   12                                                      
CONECT   34   14                                                      
CONECT   35   17                                                      
CONECT   36   17                                                      
CONECT   37   17                                                      
CONECT   38   21                                                      
CONECT   39   21                                                      
CONECT   40   21                                                      
CONECT   41   23                                                      
CONECT   42   26                                                      
CONECT   43   26                                                      
CONECT   44   26                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
