CB8H9-.pdb

CB8H9-.pdb (text/plain), 2.89 KB, created by Honza Macháček on 2008-10-06 14:51:41 UTC

COMPND    CB8H9- MP2/6-31G* Dalton 
AUTHOR    GENERATED BY OPEN BABEL 2.2.0
HETATM    1  C   LIG     1       0.191   0.393   1.424  1.00  0.00           C  
HETATM    2  B   LIG     1      -1.466   0.246  -0.684  1.00  0.00           B  
HETATM    3  B   LIG     1      -1.129  -0.338   0.872  1.00  0.00           B  
HETATM    4  B   LIG     1      -0.431  -1.107  -0.783  1.00  0.00           B  
HETATM    5  B   LIG     1      -0.599   1.282   0.342  1.00  0.00           B  
HETATM    6  B   LIG     1       0.098   0.511  -1.312  1.00  0.00           B  
HETATM    7  B   LIG     1       0.732  -0.977   0.781  1.00  0.00           B  
HETATM    8  B   LIG     1       1.219  -0.675  -0.815  1.00  0.00           B  
HETATM    9  B   LIG     1       1.262   0.643   0.251  1.00  0.00           B  
HETATM   10  H   LIG     1      -2.531   0.428  -1.194  1.00  0.00           H  
HETATM   11  H   LIG     1      -1.933  -0.746   1.660  1.00  0.00           H  
HETATM   12  H   LIG     1      -0.803  -2.113  -1.319  1.00  0.00           H  
HETATM   13  H   LIG     1      -0.903   2.403   0.631  1.00  0.00           H  
HETATM   14  H   LIG     1       0.239   1.075  -2.361  1.00  0.00           H  
HETATM   15  H   LIG     1       1.183  -1.815   1.507  1.00  0.00           H  
HETATM   16  H   LIG     1       0.341   0.682   2.458  1.00  0.00           H  
HETATM   17  H   LIG     1       2.122  -1.168  -1.422  1.00  0.00           H  
HETATM   18  H   LIG     1       2.213   1.335   0.478  1.00  0.00           H  
CONECT    1    9    7    3   16                                       
CONECT    1                                                           
CONECT    2   10    5    3                                            
CONECT    3    2    1   11                                            
CONECT    4   12    6                                                 
CONECT    5    2   13                                                 
CONECT    6   14    4                                                 
CONECT    7    8    1   15                                            
CONECT    8   17    9    7                                            
CONECT    9    8   18    1                                            
CONECT   10    2                                                      
CONECT   11    3                                                      
CONECT   12    4                                                      
CONECT   13    5                                                      
CONECT   14    6                                                      
CONECT   15    7                                                      
CONECT   16    1                                                      
CONECT   17    8                                                      
CONECT   18    9                                                      
MASTER        0    0    0    0    0    0    0    0   18    0   18    0
END