COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -4.158   0.546   0.062  1.00  0.00           C  
HETATM    2  C   UNL     1      -5.500   0.733   0.321  1.00  0.00           C  
HETATM    3  C   UNL     1      -6.406  -0.281   0.061  1.00  0.00           C  
HETATM    4  I   UNL     1      -8.442   0.013   0.458  1.00  0.00           I  
HETATM    5  C   UNL     1      -5.973  -1.487  -0.461  1.00  0.00           C  
HETATM    6  C   UNL     1      -4.634  -1.687  -0.724  1.00  0.00           C  
HETATM    7  C   UNL     1      -3.716  -0.667  -0.469  1.00  0.00           C  
HETATM    8  C   UNL     1      -2.279  -0.874  -0.750  1.00  0.00           C  
HETATM    9  O   UNL     1      -1.895  -1.934  -1.203  1.00  0.00           O  
HETATM   10  NZ  UNL     1      -1.395   0.113  -0.503  1.00  0.00           N  
HETATM   11  CE  UNL     1       0.029  -0.092  -0.780  1.00  0.00           C  
HETATM   12  CD  UNL     1       0.807   1.173  -0.414  1.00  0.00           C  
HETATM   13  CG  UNL     1       2.294   0.959  -0.704  1.00  0.00           C  
HETATM   14  CB  UNL     1       3.072   2.224  -0.338  1.00  0.00           C  
HETATM   15  CA  UNL     1       4.559   2.010  -0.628  1.00  0.00           C  
HETATM   16  C   UNL     1       5.309   3.294  -0.384  1.00  0.00           C  
HETATM   17  O   UNL     1       6.190   3.332   0.442  1.00  0.00           O  
HETATM   18  OXT UNL     1       4.998   4.397  -1.084  1.00  0.00           O  
HETATM   19  N   UNL     1       5.083   0.964   0.254  1.00  0.00           N  
HETATM   20  C   UNL     1       6.166   0.251  -0.116  1.00  0.00           C  
HETATM   21  O   UNL     1       6.708   0.476  -1.180  1.00  0.00           O  
HETATM   22  N   UNL     1       6.648  -0.711   0.696  1.00  0.00           N  
HETATM   23  CA  UNL     1       7.824  -1.486   0.294  1.00  0.00           C  
HETATM   24  C   UNL     1       7.394  -2.638  -0.578  1.00  0.00           C  
HETATM   25  O   UNL     1       6.225  -2.795  -0.837  1.00  0.00           O  
HETATM   26  OXT UNL     1       8.311  -3.489  -1.066  1.00  0.00           O  
HETATM   27  C   UNL     1       8.529  -2.026   1.541  1.00  0.00           C  
HETATM   28  C   UNL     1       9.054  -0.901   2.332  1.00  0.00           C  
HETATM   29  C   UNL     1       9.474  -0.005   2.964  1.00  0.00           C  
HETATM   30  H   UNL     1      -3.452   1.338   0.265  1.00  0.00           H  
HETATM   31  H   UNL     1      -5.844   1.672   0.728  1.00  0.00           H  
HETATM   32  H   UNL     1      -6.684  -2.274  -0.662  1.00  0.00           H  
HETATM   33  H   UNL     1      -4.297  -2.629  -1.131  1.00  0.00           H  
HETATM   34  HZ  UNL     1      -1.702   0.960  -0.141  1.00  0.00           H  
HETATM   35  HE1 UNL     1       0.397  -0.929  -0.189  1.00  0.00           H  
HETATM   36  HE2 UNL     1       0.164  -0.308  -1.840  1.00  0.00           H  
HETATM   37  HD1 UNL     1       0.438   2.011  -1.006  1.00  0.00           H  
HETATM   38  HD2 UNL     1       0.671   1.390   0.645  1.00  0.00           H  
HETATM   39  HG1 UNL     1       2.663   0.122  -0.112  1.00  0.00           H  
HETATM   40  HG2 UNL     1       2.430   0.743  -1.764  1.00  0.00           H  
HETATM   41  HB1 UNL     1       2.704   3.062  -0.930  1.00  0.00           H  
HETATM   42  HB2 UNL     1       2.937   2.441   0.721  1.00  0.00           H  
HETATM   43  HA  UNL     1       4.687   1.707  -1.667  1.00  0.00           H  
HETATM   44  HXT UNL     1       5.506   5.196  -0.892  1.00  0.00           H  
HETATM   45  H   UNL     1       4.651   0.784   1.103  1.00  0.00           H  
HETATM   46  H   UNL     1       6.215  -0.891   1.545  1.00  0.00           H  
HETATM   47  HA  UNL     1       8.509  -0.846  -0.262  1.00  0.00           H  
HETATM   48  HXT UNL     1       7.987  -4.212  -1.620  1.00  0.00           H  
HETATM   49  H   UNL     1       7.819  -2.593   2.142  1.00  0.00           H  
HETATM   50  H   UNL     1       9.352  -2.675   1.240  1.00  0.00           H  
HETATM   51  H   UNL     1       9.848   0.797   3.529  1.00  0.00           H  
CONECT    1    7    2    2   30                                       
CONECT    2    1    1    3   31                                       
CONECT    3    5    5    2    4                                       
CONECT    4    3                                                      
CONECT    5    6    3    3   32                                       
CONECT    6    7    7    5   33                                       
CONECT    7    8    6    6    1                                       
CONECT    8    9    9   10    7                                       
CONECT    9    8    8                                                 
CONECT   10   11    8   34                                            
CONECT   11   12   10   35   36                                       
CONECT   12   11   13   37   38                                       
CONECT   13   12   14   39   40                                       
CONECT   14   13   15   41   42                                       
CONECT   15   14   19   16   43                                       
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   44                                                 
CONECT   19   20   15   45                                            
CONECT   20   21   21   22   19                                       
CONECT   21   20   20                                                 
CONECT   22   23   20   46                                            
CONECT   23   24   27   22   47                                       
CONECT   24   25   25   26   23                                       
CONECT   25   24   24                                                 
CONECT   26   24   48                                                 
CONECT   27   28   23   49   50                                       
CONECT   28   29   29   29   27                                       
CONECT   29   28   28   28   51                                       
CONECT   30    1                                                      
CONECT   31    2                                                      
CONECT   32    5                                                      
CONECT   33    6                                                      
CONECT   34   10                                                      
CONECT   35   11                                                      
CONECT   36   11                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
CONECT   39   13                                                      
CONECT   40   13                                                      
CONECT   41   14                                                      
CONECT   42   14                                                      
CONECT   43   15                                                      
CONECT   44   18                                                      
CONECT   45   19                                                      
CONECT   46   22                                                      
CONECT   47   23                                                      
CONECT   48   26                                                      
CONECT   49   27                                                      
CONECT   50   27                                                      
CONECT   51   29                                                      
MASTER        0    0    0    0    0    0    0    0   51    0   51    0
END
