COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       7.042  -1.808   2.000  1.00  0.00           C  
HETATM    2  C   UNL     1       6.409  -0.702   1.132  1.00  0.00           C  
HETATM    3  C   UNL     1       4.912  -0.600   1.435  1.00  0.00           C  
HETATM    4  C   UNL     1       6.616  -0.944  -0.364  1.00  0.00           C  
HETATM    5  C   UNL     1       4.929  -3.156   2.135  1.00  0.00           C  
HETATM    6  O   UNL     1       4.063  -3.413   1.302  1.00  0.00           O  
HETATM    7  N   UNL     1       6.557  -3.688   0.473  1.00  0.00           N  
HETATM    8  C   UNL     1       6.422  -3.200   1.821  1.00  0.00           C  
HETATM    9  N   UNL     1       4.681  -2.846   3.468  1.00  0.00           N  
HETATM   10  C   UNL     1       3.360  -2.790   4.036  1.00  0.00           C  
HETATM   11  C   UNL     1       3.360  -3.101   5.539  1.00  0.00           C  
HETATM   12  C   UNL     1       1.968  -3.087   6.202  1.00  0.00           C  
HETATM   13  C   UNL     1       1.053  -4.098   5.505  1.00  0.00           C  
HETATM   14  C   UNL     1       1.322  -1.701   6.173  1.00  0.00           C  
HETATM   15  C   UNL     1       2.825  -1.382   3.790  1.00  0.00           C  
HETATM   16  O   UNL     1       3.540  -0.383   3.801  1.00  0.00           O  
HETATM   17  N   UNL     1       1.465  -1.383   3.506  1.00  0.00           N  
HETATM   18  C   UNL     1       0.722  -0.188   3.185  1.00  0.00           C  
HETATM   19  C   UNL     1       0.242   0.412   4.481  1.00  0.00           C  
HETATM   20  C   UNL     1      -0.464  -0.493   2.256  1.00  0.00           C  
HETATM   21  C   UNL     1      -0.076  -1.055   0.871  1.00  0.00           C  
HETATM   22  C   UNL     1       0.863  -0.124   0.104  1.00  0.00           C  
HETATM   23  C   UNL     1       0.583  -2.427   1.038  1.00  0.00           C  
HETATM   24  C   UNL     1       0.781   3.735   6.632  1.00  0.00           C  
HETATM   25  S   UNL     1       0.005   2.150   6.429  1.00  0.00           S  
HETATM   26  O   UNL     1      -1.422   2.391   6.286  1.00  0.00           O  
HETATM   27  O   UNL     1       0.499   1.296   7.497  1.00  0.00           O  
HETATM   28  C   UNL     1       0.643   1.609   4.927  1.00  0.00           C  
HETATM   29  C   UNL     1       7.627  -4.476   0.064  1.00  0.00           C  
HETATM   30  C   UNL     1       7.515  -4.853  -1.401  1.00  0.00           C  
HETATM   31  C   UNL     1       8.678  -4.374  -2.231  1.00  0.00           C  
HETATM   32  C   UNL     1       9.788  -5.192  -2.385  1.00  0.00           C  
HETATM   33  C   UNL     1      10.865  -4.750  -3.153  1.00  0.00           C  
HETATM   34  C   UNL     1      10.820  -3.494  -3.759  1.00  0.00           C  
HETATM   35  C   UNL     1       9.699  -2.681  -3.597  1.00  0.00           C  
HETATM   36  C   UNL     1       8.622  -3.123  -2.828  1.00  0.00           C  
HETATM   37  N   UNL     1      11.999  -5.595  -3.305  1.00  0.00           N1+
HETATM   38  O   UNL     1      12.965  -5.193  -3.996  1.00  0.00           O  
HETATM   39  O   UNL     1      11.999  -6.715  -2.743  1.00  0.00           O1-
HETATM   40  O   UNL     1      11.883  -3.075  -4.508  1.00  0.00           O  
HETATM   41  O   UNL     1       8.552  -4.835   0.787  1.00  0.00           O  
HETATM   42  I   UNL     1       9.575  -0.791  -4.484  1.00  0.00           I  
HETATM   43  H   UNL     1       8.115  -1.866   1.769  1.00  0.00           H  
HETATM   44  H   UNL     1       6.980  -1.515   3.056  1.00  0.00           H  
HETATM   45  H   UNL     1       6.865   0.263   1.390  1.00  0.00           H  
HETATM   46  H   UNL     1       4.451   0.208   0.857  1.00  0.00           H  
HETATM   47  H   UNL     1       4.744  -0.387   2.496  1.00  0.00           H  
HETATM   48  H   UNL     1       4.392  -1.532   1.190  1.00  0.00           H  
HETATM   49  H   UNL     1       6.237  -1.927  -0.663  1.00  0.00           H  
HETATM   50  H   UNL     1       6.093  -0.186  -0.956  1.00  0.00           H  
HETATM   51  H   UNL     1       7.675  -0.890  -0.634  1.00  0.00           H  
HETATM   52  H   UNL     1       5.841  -3.446  -0.208  1.00  0.00           H  
HETATM   53  H   UNL     1       6.898  -3.936   2.477  1.00  0.00           H  
HETATM   54  H   UNL     1       5.470  -2.658   4.083  1.00  0.00           H  
HETATM   55  H   UNL     1       2.742  -3.503   3.482  1.00  0.00           H  
HETATM   56  H   UNL     1       4.001  -2.371   6.052  1.00  0.00           H  
HETATM   57  H   UNL     1       3.828  -4.080   5.707  1.00  0.00           H  
HETATM   58  H   UNL     1       2.065  -3.398   7.250  1.00  0.00           H  
HETATM   59  H   UNL     1       0.070  -4.131   5.987  1.00  0.00           H  
HETATM   60  H   UNL     1       1.480  -5.105   5.550  1.00  0.00           H  
HETATM   61  H   UNL     1       0.905  -3.839   4.451  1.00  0.00           H  
HETATM   62  H   UNL     1       1.260  -1.314   5.150  1.00  0.00           H  
HETATM   63  H   UNL     1       0.306  -1.738   6.581  1.00  0.00           H  
HETATM   64  H   UNL     1       1.886  -0.985   6.777  1.00  0.00           H  
HETATM   65  H   UNL     1       0.958  -2.264   3.511  1.00  0.00           H  
HETATM   66  H   UNL     1       1.423   0.496   2.696  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.460  -0.178   5.067  1.00  0.00           H  
HETATM   68  H   UNL     1      -1.136  -1.205   2.753  1.00  0.00           H  
HETATM   69  H   UNL     1      -1.047   0.427   2.104  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.984  -1.196   0.273  1.00  0.00           H  
HETATM   71  H   UNL     1       0.370   0.818  -0.154  1.00  0.00           H  
HETATM   72  H   UNL     1       1.186  -0.585  -0.836  1.00  0.00           H  
HETATM   73  H   UNL     1       1.759   0.108   0.690  1.00  0.00           H  
HETATM   74  H   UNL     1      -0.090  -3.123   1.549  1.00  0.00           H  
HETATM   75  H   UNL     1       0.831  -2.861   0.063  1.00  0.00           H  
HETATM   76  H   UNL     1       1.507  -2.356   1.622  1.00  0.00           H  
HETATM   77  H   UNL     1       1.432   3.911   5.774  1.00  0.00           H  
HETATM   78  H   UNL     1       0.002   4.496   6.683  1.00  0.00           H  
HETATM   79  H   UNL     1       1.362   3.718   7.555  1.00  0.00           H  
HETATM   80  H   UNL     1       1.341   2.233   4.385  1.00  0.00           H  
HETATM   81  H   UNL     1       6.582  -4.439  -1.803  1.00  0.00           H  
HETATM   82  H   UNL     1       7.430  -5.944  -1.477  1.00  0.00           H  
HETATM   83  H   UNL     1       9.818  -6.170  -1.909  1.00  0.00           H  
HETATM   84  H   UNL     1       7.740  -2.500  -2.694  1.00  0.00           H  
HETATM   85  H   UNL     1      11.571  -2.686  -5.338  1.00  0.00           H  
CONECT    1    2    8   43   44                                       
CONECT    2    1    3    4   45                                       
CONECT    3    2   46   47   48                                       
CONECT    4    2   49   50   51                                       
CONECT    5    6    6    8    9                                       
CONECT    6    5    5                                                 
CONECT    7    8   29   52                                            
CONECT    8    1    5    7   53                                       
CONECT    9    5   10   54                                            
CONECT   10    9   11   15   55                                       
CONECT   11   10   12   56   57                                       
CONECT   12   11   13   14   58                                       
CONECT   13   12   59   60   61                                       
CONECT   14   12   62   63   64                                       
CONECT   15   10   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18   65                                            
CONECT   18   17   19   20   66                                       
CONECT   19   18   28   28   67                                       
CONECT   20   18   21   68   69                                       
CONECT   21   20   22   23   70                                       
CONECT   22   21   71   72   73                                       
CONECT   23   21   74   75   76                                       
CONECT   24   25   77   78   79                                       
CONECT   25   24   26   26   27                                       
CONECT   25   27   28                                                 
CONECT   26   25   25                                                 
CONECT   27   25   25                                                 
CONECT   28   19   19   25   80                                       
CONECT   29    7   30   41   41                                       
CONECT   30   29   31   81   82                                       
CONECT   31   30   32   32   36                                       
CONECT   32   31   31   33   83                                       
CONECT   33   32   34   34   37                                       
CONECT   34   33   33   35   40                                       
CONECT   35   34   36   36   42                                       
CONECT   36   31   35   35   84                                       
CONECT   37   33   38   38   39                                       
CONECT   38   37   37                                                 
CONECT   39   37                                                      
CONECT   40   34   85                                                 
CONECT   41   29   29                                                 
CONECT   42   35                                                      
CONECT   43    1                                                      
CONECT   44    1                                                      
CONECT   45    2                                                      
CONECT   46    3                                                      
CONECT   47    3                                                      
CONECT   48    3                                                      
CONECT   49    4                                                      
CONECT   50    4                                                      
CONECT   51    4                                                      
CONECT   52    7                                                      
CONECT   53    8                                                      
CONECT   54    9                                                      
CONECT   55   10                                                      
CONECT   56   11                                                      
CONECT   57   11                                                      
CONECT   58   12                                                      
CONECT   59   13                                                      
CONECT   60   13                                                      
CONECT   61   13                                                      
CONECT   62   14                                                      
CONECT   63   14                                                      
CONECT   64   14                                                      
CONECT   65   17                                                      
CONECT   66   18                                                      
CONECT   67   19                                                      
CONECT   68   20                                                      
CONECT   69   20                                                      
CONECT   70   21                                                      
CONECT   71   22                                                      
CONECT   72   22                                                      
CONECT   73   22                                                      
CONECT   74   23                                                      
CONECT   75   23                                                      
CONECT   76   23                                                      
CONECT   77   24                                                      
CONECT   78   24                                                      
CONECT   79   24                                                      
CONECT   80   28                                                      
CONECT   81   30                                                      
CONECT   82   30                                                      
CONECT   83   32                                                      
CONECT   84   36                                                      
CONECT   85   40                                                      
MASTER        0    0    0    0    0    0    0    0   85    0   85    0
END
