sim/src/tests/heteroatom_organics/CH3BHCH3.pdb


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COMPND    CH3BHCH3.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  B   LIG     1       0.341   0.284  -0.027  1.00  0.00           B  
HETATM    2  C   LIG     1      -0.020  -0.221   1.414  1.00  0.00           C  
HETATM    3  C   LIG     1      -0.334  -0.234  -1.345  1.00  0.00           C  
HETATM    4  H   LIG     1       1.198   1.122  -0.125  1.00  0.00           H  
HETATM    5  H   LIG     1      -0.706  -1.073   1.454  1.00  0.00           H  
HETATM    6  H   LIG     1      -0.494   0.618   1.950  1.00  0.00           H  
HETATM    7  H   LIG     1       0.878  -0.452   2.001  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.213  -0.871  -1.199  1.00  0.00           H  
HETATM    9  H   LIG     1       0.421  -0.831  -1.884  1.00  0.00           H  
HETATM   10  H   LIG     1      -0.587   0.582  -2.033  1.00  0.00           H  
CONECT    1    3    4    2                                            
CONECT    2    1    5    6    7                                       
CONECT    3   10    9    8    1                                       
CONECT    4    1                                                      
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    2                                                      
CONECT    8    3                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
MASTER        0    0    0    0    0    0    0    0   10    0   10    0
END