COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  N   UNL     1       3.220 -23.715  13.174  1.00  0.00           N1+
HETATM    2  N   UNL     1      12.018 -28.217   5.698  1.00  0.00           N  
HETATM    3  C   UNL     1       0.390 -24.185  16.515  1.00  0.00           C  
HETATM    4  C   UNL     1       2.089 -26.033  16.440  1.00  0.00           C  
HETATM    5  C   UNL     1       0.966 -27.040  16.570  1.00  0.00           C  
HETATM    6  C   UNL     1       3.433 -26.230  16.299  1.00  0.00           C  
HETATM    7  C   UNL     1       4.218 -27.507  16.315  1.00  0.00           C  
HETATM    8  C   UNL     1       5.478 -24.619  16.097  1.00  0.00           C  
HETATM    9  C   UNL     1       5.467 -26.456  11.337  1.00  0.00           C  
HETATM   10  C   UNL     1       6.079 -25.579  10.341  1.00  0.00           C  
HETATM   11  C   UNL     1       4.392 -22.099  11.066  1.00  0.00           C  
HETATM   12  C   UNL     1       6.551 -24.074   7.911  1.00  0.00           C  
HETATM   13  C   UNL     1       7.377 -23.417   6.784  1.00  0.00           C  
HETATM   14  C   UNL     1       8.166 -24.569   6.091  1.00  0.00           C  
HETATM   15  C   UNL     1       9.997 -26.285   6.522  1.00  0.00           C  
HETATM   16  C   UNL     1      11.627 -28.226   7.049  1.00  0.00           C  
HETATM   17  C   UNL     1      12.973 -28.590   7.940  1.00  0.00           C  
HETATM   18  C   UNL     1       2.957 -24.016  16.211  1.00  0.00           C  
HETATM   19  C   UNL     1       3.076 -22.514  16.209  1.00  0.00           C  
HETATM   20  C   UNL     1       1.815 -24.727  16.397  1.00  0.00           C  
HETATM   21  C   UNL     1       4.015 -24.950  16.219  1.00  0.00           C  
HETATM   22  C   UNL     1       4.500 -25.855  12.311  1.00  0.00           C  
HETATM   23  C   UNL     1       4.141 -24.363  12.221  1.00  0.00           C  
HETATM   24 IR   UNL     1       2.696 -25.348  14.399  1.00  0.00          Ir  
HETATM   25  C   UNL     1       4.756 -23.528  11.156  1.00  0.00           C  
HETATM   26  C   UNL     1       5.697 -24.143  10.213  1.00  0.00           C  
HETATM   27  C   UNL     1       2.803 -22.327  13.092  1.00  0.00           C  
HETATM   28  C   UNL     1       3.431 -21.526  12.034  1.00  0.00           C  
HETATM   29  N   UNL     1       6.426 -23.370   9.201  1.00  0.00           N  
HETATM   30  O   UNL     1       5.818 -25.272   7.693  1.00  0.00           O  
HETATM   31  C   UNL     1       9.051 -25.237   7.147  1.00  0.00           C  
HETATM   32  C   UNL     1      10.991 -26.907   7.496  1.00  0.00           C  
HETATM   33  S   UNL     1      12.520 -25.920   7.844  1.00  0.00           S  
HETATM   34  C   UNL     1      13.240 -27.184   8.696  1.00  0.00           C  
HETATM   35  N   UNL     1      13.855 -28.747   6.785  1.00  0.00           N  
HETATM   36  C   UNL     1      13.369 -28.586   5.624  1.00  0.00           C  
HETATM   37  O   UNL     1      14.030 -28.648   4.458  1.00  0.00           O  
HETATM   38  N   UNL     1       3.884 -26.747  13.295  1.00  0.00           N  
HETATM   39  C   UNL     1       3.117 -27.904  12.630  1.00  0.00           C  
HETATM   40  O   UNL     1       2.094 -28.368  13.170  1.00  0.00           O  
HETATM   41  O   UNL     1       3.186 -28.069  11.172  1.00  0.00           O  
HETATM   42  C   UNL     1       2.098 -27.597  10.325  1.00  0.00           C  
HETATM   43  C   UNL     1       0.746 -28.320  10.587  1.00  0.00           C  
HETATM   44  C   UNL     1       1.865 -26.069  10.378  1.00  0.00           C  
HETATM   45  C   UNL     1       2.577 -27.878   8.887  1.00  0.00           C  
HETATM   46 CL   UNL     1       0.244 -25.776  13.207  1.00  0.00          Cl  
HETATM   47  H   UNL     1      11.432 -27.986   4.921  1.00  0.00           H  
HETATM   48  H   UNL     1       0.408 -23.087  16.453  1.00  0.00           H  
HETATM   49  H   UNL     1      -0.224 -24.588  15.696  1.00  0.00           H  
HETATM   50  H   UNL     1      -0.040 -24.490  17.480  1.00  0.00           H  
HETATM   51  H   UNL     1       0.007 -26.510  16.667  1.00  0.00           H  
HETATM   52  H   UNL     1       0.942 -27.680  15.676  1.00  0.00           H  
HETATM   53  H   UNL     1       1.133 -27.662  17.462  1.00  0.00           H  
HETATM   54  H   UNL     1       5.285 -27.284  16.171  1.00  0.00           H  
HETATM   55  H   UNL     1       4.076 -28.012  17.282  1.00  0.00           H  
HETATM   56  H   UNL     1       3.868 -28.163  15.504  1.00  0.00           H  
HETATM   57  H   UNL     1       5.605 -23.527  16.057  1.00  0.00           H  
HETATM   58  H   UNL     1       6.018 -25.020  16.967  1.00  0.00           H  
HETATM   59  H   UNL     1       5.880 -25.069  15.177  1.00  0.00           H  
HETATM   60  H   UNL     1       5.705 -27.509  11.370  1.00  0.00           H  
HETATM   61  H   UNL     1       6.830 -25.983   9.678  1.00  0.00           H  
HETATM   62  H   UNL     1       4.825 -21.476  10.298  1.00  0.00           H  
HETATM   63  H   UNL     1       6.710 -22.924   6.061  1.00  0.00           H  
HETATM   64  H   UNL     1       8.074 -22.677   7.204  1.00  0.00           H  
HETATM   65  H   UNL     1       7.463 -25.305   5.673  1.00  0.00           H  
HETATM   66  H   UNL     1       8.792 -24.160   5.284  1.00  0.00           H  
HETATM   67  H   UNL     1       9.382 -27.092   6.098  1.00  0.00           H  
HETATM   68  H   UNL     1      10.566 -25.796   5.717  1.00  0.00           H  
HETATM   69  H   UNL     1      10.902 -29.034   7.223  1.00  0.00           H  
HETATM   70  H   UNL     1      12.850 -29.455   8.608  1.00  0.00           H  
HETATM   71  H   UNL     1       4.124 -22.229  16.034  1.00  0.00           H  
HETATM   72  H   UNL     1       2.444 -22.097  15.411  1.00  0.00           H  
HETATM   73  H   UNL     1       2.746 -22.119  17.181  1.00  0.00           H  
HETATM   74  H   UNL     1       2.074 -21.908  13.769  1.00  0.00           H  
HETATM   75  H   UNL     1       3.182 -20.478  11.959  1.00  0.00           H  
HETATM   76  H   UNL     1       6.800 -22.458   9.369  1.00  0.00           H  
HETATM   77  H   UNL     1       9.655 -24.465   7.646  1.00  0.00           H  
HETATM   78  H   UNL     1       8.408 -25.735   7.888  1.00  0.00           H  
HETATM   79  H   UNL     1      10.502 -27.053   8.470  1.00  0.00           H  
HETATM   80  H   UNL     1      12.813 -27.229   9.709  1.00  0.00           H  
HETATM   81  H   UNL     1      14.324 -27.007   8.762  1.00  0.00           H  
HETATM   82  H   UNL     1      14.821 -28.976   6.907  1.00  0.00           H  
HETATM   83  H   UNL     1      -0.024 -27.913   9.915  1.00  0.00           H  
HETATM   84  H   UNL     1       0.864 -29.397  10.400  1.00  0.00           H  
HETATM   85  H   UNL     1       0.442 -28.161  11.632  1.00  0.00           H  
HETATM   86  H   UNL     1       1.031 -25.802   9.713  1.00  0.00           H  
HETATM   87  H   UNL     1       1.622 -25.771  11.409  1.00  0.00           H  
HETATM   88  H   UNL     1       2.776 -25.548  10.050  1.00  0.00           H  
HETATM   89  H   UNL     1       1.808 -27.549   8.173  1.00  0.00           H  
HETATM   90  H   UNL     1       3.511 -27.329   8.698  1.00  0.00           H  
HETATM   91  H   UNL     1       2.754 -28.957   8.764  1.00  0.00           H  
CONECT    1   23   24   27   27                                       
CONECT    2   16   36   47                                            
CONECT    3   20   48   49   50                                       
CONECT    4    5    6   20   24                                       
CONECT    5    4   51   52   53                                       
CONECT    6    4    7   21   24                                       
CONECT    7    6   54   55   56                                       
CONECT    8   21   57   58   59                                       
CONECT    9   10   22   22   60                                       
CONECT   10    9   26   26   61                                       
CONECT   11   25   28   28   62                                       
CONECT   12   13   29   30   30                                       
CONECT   13   12   14   63   64                                       
CONECT   14   13   31   65   66                                       
CONECT   15   31   32   67   68                                       
CONECT   16    2   17   32   69                                       
CONECT   17   16   34   35   70                                       
CONECT   18   19   20   21   24                                       
CONECT   19   18   71   72   73                                       
CONECT   20    3    4   18   24                                       
CONECT   21    6    8   18   24                                       
CONECT   22    9    9   23   38                                       
CONECT   23    1   22   25   25                                       
CONECT   24    1    4    6   18                                       
CONECT   24   20   21   38   46                                       
CONECT   25   11   23   23   26                                       
CONECT   26   10   10   25   29                                       
CONECT   27    1    1   28   74                                       
CONECT   28   11   11   27   75                                       
CONECT   29   12   26   76                                            
CONECT   30   12   12                                                 
CONECT   31   14   15   77   78                                       
CONECT   32   15   16   33   79                                       
CONECT   33   32   34                                                 
CONECT   34   17   33   80   81                                       
CONECT   35   17   36   82                                            
CONECT   36    2   35   37   37                                       
CONECT   37   36   36                                                 
CONECT   38   22   24   39                                            
CONECT   39   38   40   40   41                                       
CONECT   40   39   39                                                 
CONECT   41   39   42                                                 
CONECT   42   41   43   44   45                                       
CONECT   43   42   83   84   85                                       
CONECT   44   42   86   87   88                                       
CONECT   45   42   89   90   91                                       
CONECT   46   24                                                      
CONECT   47    2                                                      
CONECT   48    3                                                      
CONECT   49    3                                                      
CONECT   50    3                                                      
CONECT   51    5                                                      
CONECT   52    5                                                      
CONECT   53    5                                                      
CONECT   54    7                                                      
CONECT   55    7                                                      
CONECT   56    7                                                      
CONECT   57    8                                                      
CONECT   58    8                                                      
CONECT   59    8                                                      
CONECT   60    9                                                      
CONECT   61   10                                                      
CONECT   62   11                                                      
CONECT   63   13                                                      
CONECT   64   13                                                      
CONECT   65   14                                                      
CONECT   66   14                                                      
CONECT   67   15                                                      
CONECT   68   15                                                      
CONECT   69   16                                                      
CONECT   70   17                                                      
CONECT   71   19                                                      
CONECT   72   19                                                      
CONECT   73   19                                                      
CONECT   74   27                                                      
CONECT   75   28                                                      
CONECT   76   29                                                      
CONECT   77   31                                                      
CONECT   78   31                                                      
CONECT   79   32                                                      
CONECT   80   34                                                      
CONECT   81   34                                                      
CONECT   82   35                                                      
CONECT   83   43                                                      
CONECT   84   43                                                      
CONECT   85   43                                                      
CONECT   86   44                                                      
CONECT   87   44                                                      
CONECT   88   44                                                      
CONECT   89   45                                                      
CONECT   90   45                                                      
CONECT   91   45                                                      
MASTER        0    0    0    0    0    0    0    0   91    0   91    0
END
