COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1       7.315   3.372  -0.271  1.00  0.00           O  
HETATM    2  C   UNL     1       6.058   2.901  -0.270  1.00  0.00           C  
HETATM    3  O   UNL     1       5.127   3.664  -0.359  1.00  0.00           O  
HETATM    4  C   UNL     1       5.810   1.418  -0.158  1.00  0.00           C  
HETATM    5  O   UNL     1       4.404   1.168  -0.179  1.00  0.00           O  
HETATM    6  N   UNL     1       4.061  -0.202  -0.079  1.00  0.00           N  
HETATM    7  C   UNL     1       2.809  -0.562  -0.087  1.00  0.00           C  
HETATM    8  C   UNL     1       2.453  -1.997  -0.103  1.00  0.00           C  
HETATM    9  C   UNL     1       3.371  -2.971   0.052  1.00  0.00           C  
HETATM   10  S   UNL     1       2.547  -4.526  -0.029  1.00  0.00           S  
HETATM   11  C   UNL     1       1.009  -3.703  -0.269  1.00  0.00           C  
HETATM   12  N   UNL     1      -0.216  -4.329  -0.428  1.00  0.00           N  
HETATM   13  N   UNL     1       1.199  -2.421  -0.267  1.00  0.00           N  
HETATM   14  C   UNL     1       1.742   0.466  -0.079  1.00  0.00           C  
HETATM   15  O   UNL     1       2.031   1.642  -0.169  1.00  0.00           O  
HETATM   16  N   UNL     1       0.450   0.096   0.028  1.00  0.00           N  
HETATM   17  CA  UNL     1      -0.596   1.114   0.148  1.00  0.00           C  
HETATM   18  C   UNL     1      -0.742   1.517   1.592  1.00  0.00           C  
HETATM   19  O   UNL     1      -0.044   1.007   2.435  1.00  0.00           O  
HETATM   20  C   UNL     1      -1.923   0.544  -0.359  1.00  0.00           C  
HETATM   21  N   UNL     1      -2.990   1.541  -0.196  1.00  0.00           N  
HETATM   22  S   UNL     1      -2.389  -0.915   0.628  1.00  0.00           S  
HETATM   23  C   UNL     1      -4.016  -1.317  -0.077  1.00  0.00           C  
HETATM   24  C   UNL     1      -4.824  -0.060  -0.220  1.00  0.00           C  
HETATM   25  C   UNL     1      -6.277  -0.202  -0.301  1.00  0.00           C  
HETATM   26  C   UNL     1      -6.838  -1.405  -0.165  1.00  0.00           C  
HETATM   27  CA  UNL     1      -4.325   1.177  -0.279  1.00  0.00           C  
HETATM   28  C   UNL     1      -5.294   2.267  -0.450  1.00  0.00           C  
HETATM   29  OXT UNL     1      -5.872   2.832   0.630  1.00  0.00           O  
HETATM   30  O   UNL     1      -5.575   2.661  -1.565  1.00  0.00           O  
HETATM   31  H   UNL     1       7.424   4.331  -0.345  1.00  0.00           H  
HETATM   32  H   UNL     1       6.283   0.907  -0.997  1.00  0.00           H  
HETATM   33  H   UNL     1       6.231   1.049   0.777  1.00  0.00           H  
HETATM   34  H   UNL     1       4.431  -2.824   0.200  1.00  0.00           H  
HETATM   35  H   UNL     1      -0.271  -5.298  -0.413  1.00  0.00           H  
HETATM   36  H   UNL     1      -1.018  -3.799  -0.556  1.00  0.00           H  
HETATM   37  H   UNL     1       0.213  -0.845   0.026  1.00  0.00           H  
HETATM   38  HA  UNL     1      -0.324   1.986  -0.447  1.00  0.00           H  
HETATM   39  H   UNL     1      -1.471   2.263   1.874  1.00  0.00           H  
HETATM   40  H   UNL     1      -1.830   0.268  -1.410  1.00  0.00           H  
HETATM   41  H   UNL     1      -3.883  -1.777  -1.057  1.00  0.00           H  
HETATM   42  H   UNL     1      -4.536  -2.011   0.583  1.00  0.00           H  
HETATM   43  H   UNL     1      -6.896   0.667  -0.470  1.00  0.00           H  
HETATM   44  H   UNL     1      -7.911  -1.510  -0.225  1.00  0.00           H  
HETATM   45  H   UNL     1      -6.219  -2.274   0.004  1.00  0.00           H  
HETATM   46  HXT UNL     1      -6.503   3.546   0.468  1.00  0.00           H  
HETATM   47  H   UNL     1      -2.758   2.468  -0.026  1.00  0.00           H  
CONECT    1    2   31                                                 
CONECT    2    3    3    4    1                                       
CONECT    3    2    2                                                 
CONECT    4    2    5   32   33                                       
CONECT    5    4    6                                                 
CONECT    6    5    7    7                                            
CONECT    7    6    6   14    8                                       
CONECT    8    7   13    9    9                                       
CONECT    9    8    8   10   34                                       
CONECT   10   11    9                                                 
CONECT   11   13   13   12   10                                       
CONECT   12   11   35   36                                            
CONECT   13    8   11   11                                            
CONECT   14   16    7   15   15                                       
CONECT   15   14   14                                                 
CONECT   16   17   14   37                                            
CONECT   17   18   20   16   38                                       
CONECT   18   19   19   17   39                                       
CONECT   19   18   18                                                 
CONECT   20   21   22   17   40                                       
CONECT   21   27   20   47                                            
CONECT   22   23   20                                                 
CONECT   23   24   22   41   42                                       
CONECT   24   25   27   27   23                                       
CONECT   25   26   26   24   43                                       
CONECT   26   25   25   44   45                                       
CONECT   27   28   24   24   21                                       
CONECT   28   30   30   29   27                                       
CONECT   29   28   46                                                 
CONECT   30   28   28                                                 
CONECT   31    1                                                      
CONECT   32    4                                                      
CONECT   33    4                                                      
CONECT   34    9                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
CONECT   37   16                                                      
CONECT   38   17                                                      
CONECT   39   18                                                      
CONECT   40   20                                                      
CONECT   41   23                                                      
CONECT   42   23                                                      
CONECT   43   25                                                      
CONECT   44   26                                                      
CONECT   45   26                                                      
CONECT   46   29                                                      
CONECT   47   21                                                      
MASTER        0    0    0    0    0    0    0    0   47    0   47    0
END
