HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TDI                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.792  -1.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.124  -1.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.124  -3.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.458  -3.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.048   3.884   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -5.018   2.740   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -3.511   3.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.481   1.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.949   2.076   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.323   0.669   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.183   0.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.659  -1.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.754  -2.361   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.659  -3.607   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.458  -5.441   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.792  -3.131   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.458  -0.821   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.467  -0.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.801   0.409   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.208  -0.217   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      -2.090   2.933   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.648   1.095   0.000  0.00  0.00           H+0
CONECT    1   16   17                                                       
CONECT    2    3   12   17                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3   15   16                                                  
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   21                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    3   13                                                       
CONECT   15    4                                                            
CONECT   16    1    4                                                       
CONECT   17    1    2                                                       
CONECT   18   10   19                                                       
CONECT   19    8   18   20   22                                             
CONECT   20   19                                                            
CONECT   21    8                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END