COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       5.049   4.457  -3.396  1.00  0.00           C  
HETATM    2  O   UNL     1       4.118   3.437  -3.765  1.00  0.00           O  
HETATM    3  C   UNL     1       3.335   2.930  -2.777  1.00  0.00           C  
HETATM    4  C   UNL     1       2.409   1.937  -3.064  1.00  0.00           C  
HETATM    5  C   UNL     1       1.615   1.423  -2.058  1.00  0.00           C  
HETATM    6  C   UNL     1       3.465   3.399  -1.478  1.00  0.00           C  
HETATM    7  C   UNL     1       2.668   2.881  -0.475  1.00  0.00           C  
HETATM    8  C   UNL     1       1.742   1.896  -0.765  1.00  0.00           C  
HETATM    9  S   UNL     1       0.727   1.238   0.516  1.00  0.00           S  
HETATM   10  O   UNL     1       0.667   2.232   1.531  1.00  0.00           O  
HETATM   11  O   UNL     1      -0.427   0.706  -0.120  1.00  0.00           O  
HETATM   12  N   UNL     1       1.536  -0.050   1.170  1.00  0.00           N  
HETATM   13  C   UNL     1       2.457   0.119   2.297  1.00  0.00           C  
HETATM   14  C   UNL     1       3.850   0.365   1.789  1.00  0.00           C  
HETATM   15  C   UNL     1       4.569   1.412   2.328  1.00  0.00           C  
HETATM   16  C   UNL     1       5.881   1.655   1.917  1.00  0.00           C  
HETATM   17  C   UNL     1       6.625   2.744   2.474  1.00  0.00           C  
HETATM   18  N   UNL     1       7.215   3.609   2.916  1.00  0.00           N  
HETATM   19  C   UNL     1       6.460   0.821   0.956  1.00  0.00           C  
HETATM   20  C   UNL     1       5.733  -0.207   0.414  1.00  0.00           C  
HETATM   21  C   UNL     1       4.405  -0.442   0.806  1.00  0.00           C  
HETATM   22  N   UNL     1       3.747  -1.450   0.098  1.00  0.00           N  
HETATM   23  C   UNL     1       4.707  -2.403  -0.475  1.00  0.00           C  
HETATM   24  C   UNL     1       3.965  -3.450  -1.265  1.00  0.00           C  
HETATM   25  C   UNL     1       3.677  -3.408  -2.580  1.00  0.00           C  
HETATM   26  N   UNL     1       3.009  -4.528  -2.895  1.00  0.00           N  
HETATM   27  C   UNL     1       2.873  -5.262  -1.825  1.00  0.00           C  
HETATM   28  N   UNL     1       3.460  -4.628  -0.787  1.00  0.00           N  
HETATM   29  C   UNL     1       3.534  -5.109   0.595  1.00  0.00           C  
HETATM   30  C   UNL     1       2.696  -2.147   0.842  1.00  0.00           C  
HETATM   31  C   UNL     1       1.359  -1.395   0.655  1.00  0.00           C  
HETATM   32  C   UNL     1       0.249  -2.112   1.426  1.00  0.00           C  
HETATM   33  C   UNL     1      -1.072  -1.446   1.140  1.00  0.00           C  
HETATM   34  C   UNL     1      -1.505  -0.401   1.936  1.00  0.00           C  
HETATM   35  C   UNL     1      -2.716   0.211   1.676  1.00  0.00           C  
HETATM   36  C   UNL     1      -1.848  -1.878   0.080  1.00  0.00           C  
HETATM   37  C   UNL     1      -3.059  -1.269  -0.184  1.00  0.00           C  
HETATM   38  C   UNL     1      -3.498  -0.224   0.616  1.00  0.00           C  
HETATM   39  O   UNL     1      -4.690   0.376   0.359  1.00  0.00           O  
HETATM   40  C   UNL     1      -5.799  -0.371   0.522  1.00  0.00           C  
HETATM   41  O   UNL     1      -5.713  -1.496   0.973  1.00  0.00           O  
HETATM   42  N   UNL     1      -7.004   0.130   0.186  1.00  0.00           N  
HETATM   43  C   UNL     1      -8.210  -0.683   0.363  1.00  0.00           C  
HETATM   44  C   UNL     1      -9.416   0.103  -0.085  1.00  0.00           C  
HETATM   45  C   UNL     1      -9.839   0.029  -1.399  1.00  0.00           C  
HETATM   46  C   UNL     1     -10.945   0.749  -1.810  1.00  0.00           C  
HETATM   47  C   UNL     1     -11.627   1.544  -0.908  1.00  0.00           C  
HETATM   48  C   UNL     1     -11.203   1.618   0.406  1.00  0.00           C  
HETATM   49  C   UNL     1     -10.101   0.893   0.819  1.00  0.00           C  
HETATM   50  H   UNL     1       4.510   5.309  -2.983  1.00  0.00           H  
HETATM   51  H   UNL     1       5.739   4.066  -2.648  1.00  0.00           H  
HETATM   52  H   UNL     1       5.609   4.773  -4.277  1.00  0.00           H  
HETATM   53  H   UNL     1       2.309   1.567  -4.074  1.00  0.00           H  
HETATM   54  H   UNL     1       0.894   0.650  -2.281  1.00  0.00           H  
HETATM   55  H   UNL     1       4.188   4.168  -1.251  1.00  0.00           H  
HETATM   56  H   UNL     1       2.769   3.246   0.536  1.00  0.00           H  
HETATM   57  H   UNL     1       2.137   0.968   2.901  1.00  0.00           H  
HETATM   58  H   UNL     1       2.450  -0.783   2.908  1.00  0.00           H  
HETATM   59  H   UNL     1       4.114   2.047   3.073  1.00  0.00           H  
HETATM   60  H   UNL     1       7.479   0.988   0.640  1.00  0.00           H  
HETATM   61  H   UNL     1       6.189  -0.848  -0.326  1.00  0.00           H  
HETATM   62  H   UNL     1       5.398  -1.874  -1.131  1.00  0.00           H  
HETATM   63  H   UNL     1       5.265  -2.883   0.329  1.00  0.00           H  
HETATM   64  H   UNL     1       3.937  -2.612  -3.262  1.00  0.00           H  
HETATM   65  H   UNL     1       2.376  -6.220  -1.778  1.00  0.00           H  
HETATM   66  H   UNL     1       4.468  -5.653   0.741  1.00  0.00           H  
HETATM   67  H   UNL     1       3.499  -4.259   1.278  1.00  0.00           H  
HETATM   68  H   UNL     1       2.693  -5.771   0.796  1.00  0.00           H  
HETATM   69  H   UNL     1       2.597  -3.165   0.466  1.00  0.00           H  
HETATM   70  H   UNL     1       2.953  -2.170   1.901  1.00  0.00           H  
HETATM   71  H   UNL     1       1.105  -1.352  -0.405  1.00  0.00           H  
HETATM   72  H   UNL     1       0.205  -3.156   1.114  1.00  0.00           H  
HETATM   73  H   UNL     1       0.458  -2.061   2.495  1.00  0.00           H  
HETATM   74  H   UNL     1      -0.895  -0.063   2.760  1.00  0.00           H  
HETATM   75  H   UNL     1      -3.053   1.027   2.298  1.00  0.00           H  
HETATM   76  H   UNL     1      -1.506  -2.692  -0.542  1.00  0.00           H  
HETATM   77  H   UNL     1      -3.665  -1.607  -1.012  1.00  0.00           H  
HETATM   78  H   UNL     1      -7.073   1.028  -0.174  1.00  0.00           H  
HETATM   79  H   UNL     1      -8.127  -1.592  -0.232  1.00  0.00           H  
HETATM   80  H   UNL     1      -8.319  -0.946   1.415  1.00  0.00           H  
HETATM   81  H   UNL     1      -9.306  -0.592  -2.104  1.00  0.00           H  
HETATM   82  H   UNL     1     -11.276   0.692  -2.836  1.00  0.00           H  
HETATM   83  H   UNL     1     -12.491   2.107  -1.229  1.00  0.00           H  
HETATM   84  H   UNL     1     -11.736   2.239   1.111  1.00  0.00           H  
HETATM   85  H   UNL     1      -9.770   0.951   1.845  1.00  0.00           H  
CONECT    1    2   50   51   52                                       
CONECT    2    1    3                                                 
CONECT    3    2    4    4    6                                       
CONECT    4    3    3    5   53                                       
CONECT    5    4    8    8   54                                       
CONECT    6    3    7    7   55                                       
CONECT    7    6    6    8   56                                       
CONECT    8    5    5    7    9                                       
CONECT    9   12    8   11   11                                       
CONECT    9   10   10                                                 
CONECT   10    9    9                                                 
CONECT   11    9    9                                                 
CONECT   12   13   31    9                                            
CONECT   13   14   12   57   58                                       
CONECT   14   15   15   21   13                                       
CONECT   15   16   14   14   59                                       
CONECT   16   17   19   19   15                                       
CONECT   17   18   18   18   16                                       
CONECT   18   17   17   17                                            
CONECT   19   16   16   20   60                                       
CONECT   20   19   21   21   61                                       
CONECT   21   20   20   14   22                                       
CONECT   22   21   23   30                                            
CONECT   23   24   22   62   63                                       
CONECT   24   25   25   28   23                                       
CONECT   25   26   24   24   64                                       
CONECT   26   27   27   25                                            
CONECT   27   26   26   28   65                                       
CONECT   28   27   29   24                                            
CONECT   29   28   66   67   68                                       
CONECT   30   22   31   69   70                                       
CONECT   31   30   32   12   71                                       
CONECT   32   31   33   72   73                                       
CONECT   33   32   34   34   36                                       
CONECT   34   33   33   35   74                                       
CONECT   35   34   38   38   75                                       
CONECT   36   33   37   37   76                                       
CONECT   37   36   36   38   77                                       
CONECT   38   35   35   37   39                                       
CONECT   39   38   40                                                 
CONECT   40   39   42   41   41                                       
CONECT   41   40   40                                                 
CONECT   42   40   43   78                                            
CONECT   43   42   44   79   80                                       
CONECT   44   49   43   45   45                                       
CONECT   45   44   44   46   81                                       
CONECT   46   47   47   45   82                                       
CONECT   47   48   46   46   83                                       
CONECT   48   49   49   47   84                                       
CONECT   49   48   48   44   85                                       
CONECT   50    1                                                      
CONECT   51    1                                                      
CONECT   52    1                                                      
CONECT   53    4                                                      
CONECT   54    5                                                      
CONECT   55    6                                                      
CONECT   56    7                                                      
CONECT   57   13                                                      
CONECT   58   13                                                      
CONECT   59   15                                                      
CONECT   60   19                                                      
CONECT   61   20                                                      
CONECT   62   23                                                      
CONECT   63   23                                                      
CONECT   64   25                                                      
CONECT   65   27                                                      
CONECT   66   29                                                      
CONECT   67   29                                                      
CONECT   68   29                                                      
CONECT   69   30                                                      
CONECT   70   30                                                      
CONECT   71   31                                                      
CONECT   72   32                                                      
CONECT   73   32                                                      
CONECT   74   34                                                      
CONECT   75   35                                                      
CONECT   76   36                                                      
CONECT   77   37                                                      
CONECT   78   42                                                      
CONECT   79   43                                                      
CONECT   80   43                                                      
CONECT   81   45                                                      
CONECT   82   46                                                      
CONECT   83   47                                                      
CONECT   84   48                                                      
CONECT   85   49                                                      
MASTER        0    0    0    0    0    0    0    0   85    0   85    0
END
