COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       4.928  -0.242   0.656  1.00  0.00           C  
HETATM    2  O   UNL     1       4.826   0.492   1.619  1.00  0.00           O  
HETATM    3  O   UNL     1       6.136  -0.714   0.293  1.00  0.00           O  
HETATM    4  C   UNL     1       7.273  -0.303   1.098  1.00  0.00           C  
HETATM    5  C   UNL     1       8.530  -0.924   0.545  1.00  0.00           C  
HETATM    6  C   UNL     1       9.264  -0.257  -0.418  1.00  0.00           C  
HETATM    7  C   UNL     1      10.417  -0.826  -0.925  1.00  0.00           C  
HETATM    8  C   UNL     1      10.836  -2.062  -0.469  1.00  0.00           C  
HETATM    9  C   UNL     1      10.102  -2.729   0.495  1.00  0.00           C  
HETATM   10  C   UNL     1       8.951  -2.157   1.005  1.00  0.00           C  
HETATM   11  N   UNL     1       3.830  -0.589  -0.045  1.00  0.00           N  
HETATM   12  CA  UNL     1       2.515  -0.082   0.354  1.00  0.00           C  
HETATM   13  C   UNL     1       2.294   1.300  -0.264  1.00  0.00           C  
HETATM   14  C   UNL     1       3.304   2.289   0.321  1.00  0.00           C  
HETATM   15  C   UNL     1       3.085   3.650  -0.288  1.00  0.00           C  
HETATM   16  O   UNL     1       1.750  -2.024  -0.746  1.00  0.00           O  
HETATM   17  O   UNL     1       2.212   3.813  -1.106  1.00  0.00           O  
HETATM   18  C   UNL     1       3.957   4.808   0.124  1.00  0.00           C  
HETATM   19  N   UNL     1       3.557   5.983  -0.588  1.00  0.00           N1+
HETATM   20  N   UNL     1       3.268   6.831  -1.102  1.00  0.00           N  
HETATM   21  C   ACE A   1       1.445  -1.026  -0.129  1.00  0.00           C  
HETATM   22  N   UNL     1       0.148  -0.760   0.124  1.00  0.00           N  
HETATM   23  CA  UNL     1      -0.893  -1.678  -0.346  1.00  0.00           C  
HETATM   24  C   UNL     1      -2.190  -0.927  -0.504  1.00  0.00           C  
HETATM   25  O   UNL     1      -2.398   0.070   0.154  1.00  0.00           O  
HETATM   26  CB  UNL     1      -1.077  -2.805   0.673  1.00  0.00           C  
HETATM   27  CG1 UNL     1       0.191  -3.659   0.722  1.00  0.00           C  
HETATM   28  CG2 UNL     1      -1.341  -2.204   2.055  1.00  0.00           C  
HETATM   29  N   UNL     1      -3.119  -1.365  -1.377  1.00  0.00           N  
HETATM   30  CA  UNL     1      -4.383  -0.684  -1.696  1.00  0.00           C  
HETATM   31  C   UNL     1      -5.214  -0.535  -0.447  1.00  0.00           C  
HETATM   32  O   UNL     1      -4.797  -0.953   0.612  1.00  0.00           O  
HETATM   33  CB  UNL     1      -5.131  -1.563  -2.721  1.00  0.00           C  
HETATM   34  CG  UNL     1      -4.507  -2.966  -2.496  1.00  0.00           C  
HETATM   35  CD  UNL     1      -3.034  -2.601  -2.175  1.00  0.00           C  
HETATM   36  N   UNL     1      -6.419   0.065  -0.507  1.00  0.00           N  
HETATM   37  CA  UNL     1      -7.227   0.211   0.707  1.00  0.00           C  
HETATM   38  C   UNL     1      -8.024  -1.048   0.933  1.00  0.00           C  
HETATM   39  O   UNL     1      -7.929  -1.971   0.160  1.00  0.00           O  
HETATM   40  CB  UNL     1      -8.179   1.397   0.546  1.00  0.00           C  
HETATM   41  CG  UNL     1      -7.370   2.691   0.441  1.00  0.00           C  
HETATM   42  CD1 UNL     1      -8.314   3.861   0.156  1.00  0.00           C  
HETATM   43  CD2 UNL     1      -6.632   2.939   1.758  1.00  0.00           C  
HETATM   44  OXT UNL     1      -8.841  -1.142   1.994  1.00  0.00           O  
HETATM   45  H   UNL     1       7.362   0.783   1.072  1.00  0.00           H  
HETATM   46  H   UNL     1       7.127  -0.631   2.127  1.00  0.00           H  
HETATM   47  H   UNL     1       8.937   0.709  -0.774  1.00  0.00           H  
HETATM   48  H   UNL     1      10.991  -0.306  -1.677  1.00  0.00           H  
HETATM   49  H   UNL     1      11.736  -2.508  -0.865  1.00  0.00           H  
HETATM   50  H   UNL     1      10.429  -3.695   0.851  1.00  0.00           H  
HETATM   51  H   UNL     1       8.379  -2.676   1.760  1.00  0.00           H  
HETATM   52  H   UNL     1       3.911  -1.176  -0.813  1.00  0.00           H  
HETATM   53  HA  UNL     1       2.469  -0.005   1.440  1.00  0.00           H  
HETATM   54  H   UNL     1       2.427   1.241  -1.345  1.00  0.00           H  
HETATM   55  H   UNL     1       1.282   1.640  -0.042  1.00  0.00           H  
HETATM   56  H   UNL     1       3.170   2.349   1.401  1.00  0.00           H  
HETATM   57  H   UNL     1       4.315   1.949   0.098  1.00  0.00           H  
HETATM   58  H   UNL     1       3.852   4.979   1.195  1.00  0.00           H  
HETATM   59  H   UNL     1       4.998   4.580  -0.108  1.00  0.00           H  
HETATM   60  H   UNL     1      -0.096   0.039   0.617  1.00  0.00           H  
HETATM   61  HA  UNL     1      -0.598  -2.101  -1.306  1.00  0.00           H  
HETATM   62  HB  UNL     1      -1.923  -3.426   0.379  1.00  0.00           H  
HETATM   63 HG11 UNL     1       0.060  -4.462   1.448  1.00  0.00           H  
HETATM   64 HG12 UNL     1       0.379  -4.087  -0.263  1.00  0.00           H  
HETATM   65 HG13 UNL     1       1.037  -3.038   1.016  1.00  0.00           H  
HETATM   66 HG21 UNL     1      -2.244  -1.595   2.020  1.00  0.00           H  
HETATM   67 HG22 UNL     1      -1.472  -3.007   2.781  1.00  0.00           H  
HETATM   68 HG23 UNL     1      -0.495  -1.583   2.349  1.00  0.00           H  
HETATM   69  HA  UNL     1      -4.178   0.297  -2.124  1.00  0.00           H  
HETATM   70  HB1 UNL     1      -6.200  -1.577  -2.509  1.00  0.00           H  
HETATM   71  HB2 UNL     1      -4.943  -1.215  -3.737  1.00  0.00           H  
HETATM   72  HG1 UNL     1      -4.980  -3.473  -1.655  1.00  0.00           H  
HETATM   73  HG2 UNL     1      -4.570  -3.570  -3.401  1.00  0.00           H  
HETATM   74  HD1 UNL     1      -2.476  -2.422  -3.094  1.00  0.00           H  
HETATM   75  HD2 UNL     1      -2.565  -3.396  -1.595  1.00  0.00           H  
HETATM   76  H   UNL     1      -6.753   0.400  -1.354  1.00  0.00           H  
HETATM   77  HA  UNL     1      -6.571   0.384   1.560  1.00  0.00           H  
HETATM   78  HB1 UNL     1      -8.774   1.265  -0.358  1.00  0.00           H  
HETATM   79  HB2 UNL     1      -8.841   1.451   1.411  1.00  0.00           H  
HETATM   80  HG  UNL     1      -6.647   2.602  -0.370  1.00  0.00           H  
HETATM   81 HD11 UNL     1      -9.037   3.950   0.966  1.00  0.00           H  
HETATM   82 HD12 UNL     1      -7.737   4.783   0.081  1.00  0.00           H  
HETATM   83 HD13 UNL     1      -8.839   3.684  -0.783  1.00  0.00           H  
HETATM   84 HD21 UNL     1      -6.056   3.861   1.683  1.00  0.00           H  
HETATM   85 HD22 UNL     1      -7.356   3.028   2.568  1.00  0.00           H  
HETATM   86 HD23 UNL     1      -5.960   2.106   1.961  1.00  0.00           H  
HETATM   87  HXT UNL     1      -9.333  -1.969   2.097  1.00  0.00           H  
CONECT    1    2    2    3   11                                       
CONECT    2    1    1                                                 
CONECT    3    1    4                                                 
CONECT    4    3    5   45   46                                       
CONECT    5    4    6    6   10                                       
CONECT    6    5    5    7   47                                       
CONECT    7    6    8    8   48                                       
CONECT    8    7    7    9   49                                       
CONECT    9    8   10   10   50                                       
CONECT   10    5    9    9   51                                       
CONECT   11   12   52    1                                            
CONECT   12   11   21   53   13                                       
CONECT   13   12   54   55   14                                       
CONECT   14   13   56   57   15                                       
CONECT   15   14   17   17   18                                       
CONECT   16   21   21                                                 
CONECT   17   15   15                                                 
CONECT   18   15   19   58   59                                       
CONECT   19   18   20   20   20                                       
CONECT   20   19   19   19                                            
CONECT   21   12   16   16   22                                       
CONECT   22   23   60   21                                            
CONECT   23   22   24   26   61                                       
CONECT   24   23   25   25   29                                       
CONECT   25   24   24                                                 
CONECT   26   23   27   28   62                                       
CONECT   27   26   63   64   65                                       
CONECT   28   26   66   67   68                                       
CONECT   29   30   35   24                                            
CONECT   30   29   31   33   69                                       
CONECT   31   30   32   32   36                                       
CONECT   32   31   31                                                 
CONECT   33   30   34   70   71                                       
CONECT   34   33   35   72   73                                       
CONECT   35   29   34   74   75                                       
CONECT   36   37   76   31                                            
CONECT   37   36   38   40   77                                       
CONECT   38   37   39   39   44                                       
CONECT   39   38   38                                                 
CONECT   40   37   41   78   79                                       
CONECT   41   40   42   43   80                                       
CONECT   42   41   81   82   83                                       
CONECT   43   41   84   85   86                                       
CONECT   44   38   87                                                 
CONECT   45    4                                                      
CONECT   46    4                                                      
CONECT   47    6                                                      
CONECT   48    7                                                      
CONECT   49    8                                                      
CONECT   50    9                                                      
CONECT   51   10                                                      
CONECT   52   11                                                      
CONECT   53   12                                                      
CONECT   54   13                                                      
CONECT   55   13                                                      
CONECT   56   14                                                      
CONECT   57   14                                                      
CONECT   58   18                                                      
CONECT   59   18                                                      
CONECT   60   22                                                      
CONECT   61   23                                                      
CONECT   62   26                                                      
CONECT   63   27                                                      
CONECT   64   27                                                      
CONECT   65   27                                                      
CONECT   66   28                                                      
CONECT   67   28                                                      
CONECT   68   28                                                      
CONECT   69   30                                                      
CONECT   70   33                                                      
CONECT   71   33                                                      
CONECT   72   34                                                      
CONECT   73   34                                                      
CONECT   74   35                                                      
CONECT   75   35                                                      
CONECT   76   36                                                      
CONECT   77   37                                                      
CONECT   78   40                                                      
CONECT   79   40                                                      
CONECT   80   41                                                      
CONECT   81   42                                                      
CONECT   82   42                                                      
CONECT   83   42                                                      
CONECT   84   43                                                      
CONECT   85   43                                                      
CONECT   86   43                                                      
CONECT   87   44                                                      
MASTER        0    0    0    0    0    0    0    0   87    0   87    0
END
