HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ITB                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.553  -0.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.092  -0.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.086  -1.291   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.719  -2.787   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       6.512  -0.709   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.821  -1.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.178  -0.792   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.487  -1.604   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.226   0.747   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       6.399   0.827   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       7.938   0.779   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.608   2.353   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.903   1.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.175   2.551   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.987   3.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.259   5.217   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.526   3.812   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.636   2.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.825   1.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.286   1.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.526   0.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.202  -1.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.742  -1.376   0.000  0.00  0.00           C+0
CONECT    1   23    2   19                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   10   14                                                  
CONECT   14   13   18   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19    1   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    1   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END