COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  N   UNL     1      -0.860  -0.679   0.546  1.00  0.00           N  
HETATM    2  CA  UNL     1      -2.194  -1.157   0.916  1.00  0.00           C  
HETATM    3  C   UNL     1      -2.136  -1.805   2.275  1.00  0.00           C  
HETATM    4  C   UNL     1       1.373   1.250   0.654  1.00  0.00           C  
HETATM    5  C   UNL     1       0.161   3.316   2.042  1.00  0.00           C  
HETATM    6  C   UNL     1       0.754   2.275   2.735  1.00  0.00           C  
HETATM    7  C   UNL     1       1.360   1.243   2.049  1.00  0.00           C  
HETATM    8  C   UNL     1       0.177   3.331   0.659  1.00  0.00           C  
HETATM    9  C   UNL     1       0.780   2.304  -0.038  1.00  0.00           C  
HETATM   10  C   UNL     1       0.796   2.322  -1.545  1.00  0.00           C  
HETATM   11  CG  UNL     1      -3.319   0.595  -0.432  1.00  0.00           C  
HETATM   12  CE2 UNL     1      -2.700   2.206  -2.091  1.00  0.00           C  
HETATM   13  CZ  UNL     1      -3.599   1.640  -2.976  1.00  0.00           C  
HETATM   14  CE1 UNL     1      -4.355   0.549  -2.590  1.00  0.00           C  
HETATM   15  CD1 UNL     1      -4.215   0.026  -1.318  1.00  0.00           C  
HETATM   16  C   UNL     1       2.022   0.144  -0.089  1.00  0.00           C  
HETATM   17  C   UNL     1       1.332  -1.096  -0.421  1.00  0.00           C  
HETATM   18  C   UNL     1       3.283   0.202  -0.513  1.00  0.00           C  
HETATM   19  C   UNL     1       4.200   1.379  -0.297  1.00  0.00           C  
HETATM   20  C   UNL     1       4.956   1.201   1.021  1.00  0.00           C  
HETATM   21  S   UNL     1       3.741  -1.266  -1.355  1.00  0.00           S  
HETATM   22  C   UNL     1       2.152  -1.981  -1.122  1.00  0.00           C  
HETATM   23  N   UNL     1       1.657  -3.168  -1.499  1.00  0.00           N  
HETATM   24  C   UNL     1       0.420  -3.505  -1.220  1.00  0.00           C  
HETATM   25  N   UNL     1      -0.395  -2.703  -0.559  1.00  0.00           N  
HETATM   26  C   ACE A   0       0.005  -1.509  -0.146  1.00  0.00           C  
HETATM   27  OXT UNL     1      -3.250  -2.318   2.822  1.00  0.00           O  
HETATM   28  O   UNL     1      -1.088  -1.862   2.874  1.00  0.00           O  
HETATM   29  CB  UNL     1      -3.166   0.024   0.955  1.00  0.00           C  
HETATM   30  CD2 UNL     1      -2.560   1.683  -0.819  1.00  0.00           C  
HETATM   31  H   UNL     1      -0.584   0.220   0.782  1.00  0.00           H  
HETATM   32  HA  UNL     1      -2.536  -1.885   0.181  1.00  0.00           H  
HETATM   33  H   UNL     1      -0.312   4.122   2.584  1.00  0.00           H  
HETATM   34  H   UNL     1       0.739   2.268   3.815  1.00  0.00           H  
HETATM   35  H   UNL     1       1.822   0.431   2.590  1.00  0.00           H  
HETATM   36  H   UNL     1      -0.288   4.146   0.124  1.00  0.00           H  
HETATM   37  H   UNL     1       1.726   2.772  -1.893  1.00  0.00           H  
HETATM   38  H   UNL     1       0.722   1.302  -1.922  1.00  0.00           H  
HETATM   39  H   UNL     1      -0.049   2.906  -1.911  1.00  0.00           H  
HETATM   40  HE2 UNL     1      -2.107   3.056  -2.394  1.00  0.00           H  
HETATM   41  HZ  UNL     1      -3.709   2.049  -3.969  1.00  0.00           H  
HETATM   42  HE1 UNL     1      -5.058   0.107  -3.281  1.00  0.00           H  
HETATM   43  HD1 UNL     1      -4.805  -0.827  -1.016  1.00  0.00           H  
HETATM   44  H   UNL     1       4.913   1.440  -1.120  1.00  0.00           H  
HETATM   45  H   UNL     1       3.611   2.295  -0.258  1.00  0.00           H  
HETATM   46  H   UNL     1       5.619   2.052   1.177  1.00  0.00           H  
HETATM   47  H   UNL     1       4.243   1.140   1.843  1.00  0.00           H  
HETATM   48  H   UNL     1       5.544   0.284   0.982  1.00  0.00           H  
HETATM   49  H   UNL     1       0.056  -4.470  -1.541  1.00  0.00           H  
HETATM   50  HXT UNL     1      -3.163  -2.724   3.695  1.00  0.00           H  
HETATM   51  HB1 UNL     1      -4.136  -0.315   1.317  1.00  0.00           H  
HETATM   52  HB2 UNL     1      -2.777   0.793   1.623  1.00  0.00           H  
HETATM   53  HD2 UNL     1      -1.857   2.125  -0.128  1.00  0.00           H  
CONECT    1    2   26   31                                            
CONECT    2   29    1    3   32                                       
CONECT    3    2   28   28   27                                       
CONECT    4    9    9    7   16                                       
CONECT    5    8    8    6   33                                       
CONECT    6    5    7    7   34                                       
CONECT    7    6    6    4   35                                       
CONECT    8    5    5    9   36                                       
CONECT    9    8   10    4    4                                       
CONECT   10    9   37   38   39                                       
CONECT   11   15   15   30   29                                       
CONECT   12   13   30   30   40                                       
CONECT   13   14   14   12   41                                       
CONECT   14   13   13   15   42                                       
CONECT   15   14   11   11   43                                       
CONECT   16    4   17   18   18                                       
CONECT   17   26   26   16   22                                       
CONECT   18   16   16   19   21                                       
CONECT   19   18   20   44   45                                       
CONECT   20   19   46   47   48                                       
CONECT   21   18   22                                                 
CONECT   22   17   23   23   21                                       
CONECT   23   24   22   22                                            
CONECT   24   25   25   23   49                                       
CONECT   25   26   24   24                                            
CONECT   26    1   17   17   25                                       
CONECT   27    3   50                                                 
CONECT   28    3    3                                                 
CONECT   29   11    2   51   52                                       
CONECT   30   12   12   11   53                                       
CONECT   31    1                                                      
CONECT   32    2                                                      
CONECT   33    5                                                      
CONECT   34    6                                                      
CONECT   35    7                                                      
CONECT   36    8                                                      
CONECT   37   10                                                      
CONECT   38   10                                                      
CONECT   39   10                                                      
CONECT   40   12                                                      
CONECT   41   13                                                      
CONECT   42   14                                                      
CONECT   43   15                                                      
CONECT   44   19                                                      
CONECT   45   19                                                      
CONECT   46   20                                                      
CONECT   47   20                                                      
CONECT   48   20                                                      
CONECT   49   24                                                      
CONECT   50   27                                                      
CONECT   51   29                                                      
CONECT   52   29                                                      
CONECT   53   30                                                      
MASTER        0    0    0    0    0    0    0    0   53    0   53    0
END
