COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       0.621   0.899   0.161  1.00  0.00           C  
HETATM    2  CA  UNL     1      -3.220  -0.803   0.131  1.00  0.00           C  
HETATM    3  C   UNL     1       1.165  -0.475  -0.107  1.00  0.00           C  
HETATM    4  C   UNL     1       2.568  -0.615  -0.168  1.00  0.00           C  
HETATM    5  C   UNL     1      -6.215   1.575  -0.054  1.00  0.00           C  
HETATM    6  C   UNL     1      -7.665   1.203  -0.229  1.00  0.00           C  
HETATM    7  C   UNL     1      -9.992   0.620  -0.961  1.00  0.00           C  
HETATM    8  C   UNL     1      -1.795  -0.467  -0.312  1.00  0.00           C  
HETATM    9  C   UNL     1       4.823   0.331  -0.155  1.00  0.00           C  
HETATM   10  CA  UNL     1       0.428  -1.578  -0.291  1.00  0.00           C  
HETATM   11  C   UNL     1       1.160  -2.817  -0.569  1.00  0.00           C  
HETATM   12  C   UNL     1       5.394  -0.924  -0.387  1.00  0.00           C  
HETATM   13  S   UNL     1      -1.069   0.763   0.819  1.00  0.00           S  
HETATM   14  C   UNL     1      -3.192  -1.368   1.528  1.00  0.00           C  
HETATM   15  O   UNL     1      -3.793  -0.812   2.417  1.00  0.00           O  
HETATM   16  N   UNL     1      -4.038   0.413   0.112  1.00  0.00           N  
HETATM   17  C   UNL     1      -5.374   0.324  -0.035  1.00  0.00           C  
HETATM   18  O   UNL     1      -5.901  -0.762  -0.152  1.00  0.00           O  
HETATM   19  C   UNL     1      -8.520   0.952   0.763  1.00  0.00           C  
HETATM   20  C   UNL     1      -9.804   0.631   0.359  1.00  0.00           C  
HETATM   21  S   UNL     1      -8.490   1.041  -1.774  1.00  0.00           S  
HETATM   22  N   UNL     1      -0.954  -1.670  -0.247  1.00  0.00           N  
HETATM   23  O   UNL     1       1.426  -3.123  -1.716  1.00  0.00           O  
HETATM   24  OXT UNL     1       1.539  -3.619   0.448  1.00  0.00           O  
HETATM   25  C   UNL     1       3.361   0.478  -0.091  1.00  0.00           C  
HETATM   26  C   UNL     1       6.766  -1.054  -0.440  1.00  0.00           C  
HETATM   27  C   UNL     1       7.577   0.053  -0.264  1.00  0.00           C  
HETATM   28  C   UNL     1       7.019   1.299  -0.034  1.00  0.00           C  
HETATM   29  C   UNL     1       5.650   1.446   0.022  1.00  0.00           C  
HETATM   30  N   UNL     1       5.056   2.778   0.274  1.00  0.00           N1+
HETATM   31  N   UNL     1       9.049  -0.095  -0.322  1.00  0.00           N1+
HETATM   32  O   UNL     1       5.576   3.535   1.075  1.00  0.00           O1-
HETATM   33  O   UNL     1       4.047   3.118  -0.318  1.00  0.00           O  
HETATM   34  O   UNL     1       9.766   0.877  -0.168  1.00  0.00           O1-
HETATM   35  O   UNL     1       9.543  -1.190  -0.524  1.00  0.00           O  
HETATM   36  H   UNL     1       1.255   1.406   0.888  1.00  0.00           H  
HETATM   37  H   UNL     1       0.605   1.471  -0.767  1.00  0.00           H  
HETATM   38  HA  UNL     1      -3.648  -1.539  -0.550  1.00  0.00           H  
HETATM   39  H   UNL     1       3.008  -1.595  -0.277  1.00  0.00           H  
HETATM   40  H   UNL     1      -5.900   2.211  -0.881  1.00  0.00           H  
HETATM   41  H   UNL     1      -6.089   2.112   0.886  1.00  0.00           H  
HETATM   42  H   UNL     1     -10.925   0.392  -1.456  1.00  0.00           H  
HETATM   43  H   UNL     1      -1.806  -0.075  -1.329  1.00  0.00           H  
HETATM   44  H   UNL     1       4.763  -1.790  -0.524  1.00  0.00           H  
HETATM   45  H   UNL     1      -3.616   1.282   0.206  1.00  0.00           H  
HETATM   46  H   UNL     1      -8.232   0.997   1.803  1.00  0.00           H  
HETATM   47  H   UNL     1     -10.593   0.402   1.060  1.00  0.00           H  
HETATM   48  HXT UNL     1       2.016  -4.412   0.167  1.00  0.00           H  
HETATM   49  H   UNL     1       2.921   1.458   0.018  1.00  0.00           H  
HETATM   50  H   UNL     1       7.209  -2.023  -0.619  1.00  0.00           H  
HETATM   51  H   UNL     1       7.659   2.159   0.102  1.00  0.00           H  
HETATM   52  OXT UNL     1      -2.499  -2.489   1.785  1.00  0.00           O  
HETATM   53  HXT UNL     1      -2.511  -2.812   2.696  1.00  0.00           H  
HETATM   54  H   UNL     1      -1.372  -2.542  -0.172  1.00  0.00           H  
CONECT    1    3   13   36   37                                       
CONECT    2   16   14    8   38                                       
CONECT    3    4   10   10    1                                       
CONECT    4   25   25    3   39                                       
CONECT    5    6   17   40   41                                       
CONECT    6   21    5   19   19                                       
CONECT    7   21   20   20   42                                       
CONECT    8    2   22   13   43                                       
CONECT    9   12   12   29   25                                       
CONECT   10    3    3   11   22                                       
CONECT   11   23   23   10   24                                       
CONECT   12   26    9    9   44                                       
CONECT   13    1    8                                                 
CONECT   14   15   15    2   52                                       
CONECT   15   14   14                                                 
CONECT   16   17    2   45                                            
CONECT   17    5   16   18   18                                       
CONECT   18   17   17                                                 
CONECT   19    6    6   20   46                                       
CONECT   20    7    7   19   47                                       
CONECT   21    7    6                                                 
CONECT   22   10    8   54                                            
CONECT   23   11   11                                                 
CONECT   24   11   48                                                 
CONECT   25    9    4    4   49                                       
CONECT   26   27   27   12   50                                       
CONECT   27   31   26   26   28                                       
CONECT   28   27   29   29   51                                       
CONECT   29   28   28    9   30                                       
CONECT   30   29   33   33   32                                       
CONECT   31   34   35   35   27                                       
CONECT   32   30                                                      
CONECT   33   30   30                                                 
CONECT   34   31                                                      
CONECT   35   31   31                                                 
CONECT   36    1                                                      
CONECT   37    1                                                      
CONECT   38    2                                                      
CONECT   39    4                                                      
CONECT   40    5                                                      
CONECT   41    5                                                      
CONECT   42    7                                                      
CONECT   43    8                                                      
CONECT   44   12                                                      
CONECT   45   16                                                      
CONECT   46   19                                                      
CONECT   47   20                                                      
CONECT   48   24                                                      
CONECT   49   25                                                      
CONECT   50   26                                                      
CONECT   51   28                                                      
CONECT   52   14   53                                                 
CONECT   53   52                                                      
CONECT   54   22                                                      
MASTER        0    0    0    0    0    0    0    0   54    0   54    0
END
