COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -2.942  -1.134  -0.408  1.00  0.00           C  
HETATM    2  C   UNL     1      -4.207  -1.382   0.416  1.00  0.00           C  
HETATM    3  C   UNL     1      -5.318  -1.807  -0.500  1.00  0.00           C  
HETATM    4  S   UNL     1      -4.927  -2.899  -1.826  1.00  0.00           S  
HETATM    5  C   UNL     1      -6.591  -1.383  -0.361  1.00  0.00           C  
HETATM    6  S   UNL     1      -7.865  -1.911  -1.457  1.00  0.00           S  
HETATM    7  W   UNL     1      -9.775  -0.888  -0.402  1.00  0.00           W  
HETATM    8  C   UNL     1      -6.924  -0.445   0.774  1.00  0.00           C  
HETATM    9  N   UNL     1      -7.042   0.927   0.229  1.00  0.00           N  
HETATM   10  C   UNL     1      -6.947   2.027   1.108  1.00  0.00           C  
HETATM   11  C   UNL     1      -7.362   3.301   0.708  1.00  0.00           C  
HETATM   12  O   UNL     1      -7.821   3.487  -0.409  1.00  0.00           O  
HETATM   13  N   UNL     1      -7.244   4.323   1.584  1.00  0.00           N  
HETATM   14  C   UNL     1      -6.731   4.103   2.825  1.00  0.00           C  
HETATM   15  N   UNL     1      -6.617   5.155   3.698  1.00  0.00           N  
HETATM   16  N   UNL     1      -6.340   2.906   3.209  1.00  0.00           N  
HETATM   17  C   UNL     1      -6.434   1.855   2.386  1.00  0.00           C  
HETATM   18  N   UNL     1      -6.024   0.598   2.799  1.00  0.00           N  
HETATM   19  C   UNL     1      -5.780  -0.446   1.798  1.00  0.00           C  
HETATM   20  O   UNL     1      -4.553  -0.189   1.116  1.00  0.00           O  
HETATM   21  C   UNL     1       7.170   1.344  -0.912  1.00  0.00           C  
HETATM   22  C   UNL     1       8.466   1.772  -0.221  1.00  0.00           C  
HETATM   23  C   UNL     1       9.522   2.001  -1.266  1.00  0.00           C  
HETATM   24  S   UNL     1       9.086   2.832  -2.757  1.00  0.00           S  
HETATM   25  C   UNL     1      10.789   1.598  -1.102  1.00  0.00           C  
HETATM   26  S   UNL     1      11.972   1.904  -2.371  1.00  0.00           S  
HETATM   27  C   UNL     1      11.181   0.880   0.166  1.00  0.00           C  
HETATM   28  N   UNL     1      11.202  -0.569  -0.093  1.00  0.00           N  
HETATM   29  C   UNL     1      11.152  -1.460   1.000  1.00  0.00           C  
HETATM   30  C   UNL     1      11.493  -2.808   0.846  1.00  0.00           C  
HETATM   31  O   UNL     1      11.847  -3.243  -0.240  1.00  0.00           O  
HETATM   32  N   UNL     1      11.427  -3.617   1.926  1.00  0.00           N  
HETATM   33  C   UNL     1      11.025  -3.122   3.128  1.00  0.00           C  
HETATM   34  N   UNL     1      10.958  -3.964   4.210  1.00  0.00           N  
HETATM   35  N   UNL     1      10.705  -1.855   3.280  1.00  0.00           N  
HETATM   36  C   UNL     1      10.757  -1.003   2.249  1.00  0.00           C  
HETATM   37  N   UNL     1      10.424   0.331   2.415  1.00  0.00           N  
HETATM   38  C   UNL     1      10.120   1.151   1.239  1.00  0.00           C  
HETATM   39  O   UNL     1       8.853   0.762   0.711  1.00  0.00           O  
HETATM   40  P   UNL     1      -0.558  -0.608  -0.461  1.00  0.00           P  
HETATM   41  O   UNL     1       0.687  -0.162   0.457  1.00  0.00           O  
HETATM   42  O   UNL     1      -0.189  -1.965  -1.244  1.00  0.00           O  
HETATM   43  O   UNL     1      -0.856   0.461  -1.441  1.00  0.00           O  
HETATM   44  O   UNL     1      -1.848  -0.858   0.469  1.00  0.00           O  
HETATM   45  P   UNL     1       4.788   0.832  -0.743  1.00  0.00           P  
HETATM   46  O   UNL     1       3.584   0.618   0.304  1.00  0.00           O  
HETATM   47  O   UNL     1       4.381   1.972  -1.804  1.00  0.00           O  
HETATM   48  O   UNL     1       5.051  -0.437  -1.458  1.00  0.00           O  
HETATM   49  O   UNL     1       6.115   1.286   0.049  1.00  0.00           O  
HETATM   50 MG   UNL     1       2.114   0.104  -0.674  1.00  0.00          Mg  
HETATM   51  O   UNL     1       1.695   1.419  -1.891  1.00  0.00           O  
HETATM   52  O   UNL     1       2.488  -1.461  -1.567  1.00  0.00           O  
HETATM   53  H   UNL     1      -3.102  -0.282  -1.069  1.00  0.00           H  
HETATM   54  H   UNL     1      -2.717  -2.018  -1.004  1.00  0.00           H  
HETATM   55  H   UNL     1      -4.014  -2.177   1.137  1.00  0.00           H  
HETATM   56  H   UNL     1      -6.111  -2.926  -2.463  1.00  0.00           H  
HETATM   57  H   UNL     1      -7.858  -0.745   1.250  1.00  0.00           H  
HETATM   58  H   UNL     1      -7.182   1.066  -0.721  1.00  0.00           H  
HETATM   59  H   UNL     1      -7.526   5.215   1.328  1.00  0.00           H  
HETATM   60  H   UNL     1      -6.901   6.043   3.428  1.00  0.00           H  
HETATM   61  H   UNL     1      -6.253   5.012   4.586  1.00  0.00           H  
HETATM   62  H   UNL     1      -5.898   0.410   3.742  1.00  0.00           H  
HETATM   63  H   UNL     1      -5.729  -1.418   2.288  1.00  0.00           H  
HETATM   64  H   UNL     1       6.916   2.067  -1.687  1.00  0.00           H  
HETATM   65  H   UNL     1       7.306   0.361  -1.362  1.00  0.00           H  
HETATM   66  H   UNL     1       8.291   2.704   0.318  1.00  0.00           H  
HETATM   67  H   UNL     1      10.243   2.720  -3.434  1.00  0.00           H  
HETATM   68  H   UNL     1      12.794   2.749  -1.725  1.00  0.00           H  
HETATM   69  H   UNL     1      12.159   1.218   0.506  1.00  0.00           H  
HETATM   70  H   UNL     1      11.251  -0.907  -1.001  1.00  0.00           H  
HETATM   71  H   UNL     1      11.660  -4.555   1.842  1.00  0.00           H  
HETATM   72  H   UNL     1      10.677  -3.622   5.073  1.00  0.00           H  
HETATM   73  H   UNL     1      11.188  -4.901   4.110  1.00  0.00           H  
HETATM   74  H   UNL     1      10.393   0.720   3.303  1.00  0.00           H  
HETATM   75  H   UNL     1      10.111   2.208   1.506  1.00  0.00           H  
HETATM   76  H   UNL     1      -0.002  -2.634  -0.571  1.00  0.00           H  
HETATM   77  H   UNL     1       4.219   2.780  -1.298  1.00  0.00           H  
HETATM   78  H   UNL     1       0.000   0.000   0.000  1.00  0.00           H  
HETATM   79  H   UNL     1       1.506   2.220  -1.382  1.00  0.00           H  
HETATM   80  H   UNL     1       0.000   0.000   0.000  1.00  0.00           H  
HETATM   81  H   UNL     1       2.701  -2.122  -0.895  1.00  0.00           H  
CONECT    1    2   44   53   54                                       
CONECT    2    1    3   20   55                                       
CONECT    3    2    4    5    5                                       
CONECT    4    3   56                                                 
CONECT    5    3    3    6    8                                       
CONECT    6    5    7                                                 
CONECT    7    6                                                      
CONECT    8    5    9   19   57                                       
CONECT    9    8   10   58                                            
CONECT   10    9   11   17   17                                       
CONECT   11   10   12   12   13                                       
CONECT   12   11   11                                                 
CONECT   13   11   14   59                                            
CONECT   14   13   15   16   16                                       
CONECT   15   14   60   61                                            
CONECT   16   14   14   17                                            
CONECT   17   10   10   16   18                                       
CONECT   18   17   19   62                                            
CONECT   19    8   18   20   63                                       
CONECT   20    2   19                                                 
CONECT   21   22   49   64   65                                       
CONECT   22   21   23   39   66                                       
CONECT   23   22   24   25   25                                       
CONECT   24   23   67                                                 
CONECT   25   23   23   26   27                                       
CONECT   26   25   68                                                 
CONECT   27   25   28   38   69                                       
CONECT   28   27   29   70                                            
CONECT   29   28   30   36   36                                       
CONECT   30   29   31   31   32                                       
CONECT   31   30   30                                                 
CONECT   32   30   33   71                                            
CONECT   33   32   34   35   35                                       
CONECT   34   33   72   73                                            
CONECT   35   33   33   36                                            
CONECT   36   29   29   35   37                                       
CONECT   37   36   38   74                                            
CONECT   38   27   37   39   75                                       
CONECT   39   22   38                                                 
CONECT   40   41   42   43   43                                       
CONECT   40   44                                                      
CONECT   41   40   50                                                 
CONECT   42   40   76                                                 
CONECT   43   40   40                                                 
CONECT   44    1   40                                                 
CONECT   45   46   47   48   48                                       
CONECT   45   49                                                      
CONECT   46   45   50                                                 
CONECT   47   45   77                                                 
CONECT   48   45   45                                                 
CONECT   49   21   45                                                 
CONECT   50   41   46   51   52                                       
CONECT   51   50   78   79                                            
CONECT   52   50   80   81                                            
CONECT   53    1                                                      
CONECT   54    1                                                      
CONECT   55    2                                                      
CONECT   56    4                                                      
CONECT   57    8                                                      
CONECT   58    9                                                      
CONECT   59   13                                                      
CONECT   60   15                                                      
CONECT   61   15                                                      
CONECT   62   18                                                      
CONECT   63   19                                                      
CONECT   64   21                                                      
CONECT   65   21                                                      
CONECT   66   22                                                      
CONECT   67   24                                                      
CONECT   68   26                                                      
CONECT   69   27                                                      
CONECT   70   28                                                      
CONECT   71   32                                                      
CONECT   72   34                                                      
CONECT   73   34                                                      
CONECT   74   37                                                      
CONECT   75   38                                                      
CONECT   76   42                                                      
CONECT   77   47                                                      
CONECT   78   51                                                      
CONECT   79   51                                                      
CONECT   80   52                                                      
CONECT   81   52                                                      
MASTER        0    0    0    0    0    0    0    0   81    0   81    0
END
