sim/src/tests/heteroatom_organics/C4H8BH.pdb


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COMPND    C4H8BH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  B   LIG     1       0.461   0.959  -0.010  1.00  0.00           B  
HETATM    2  C   LIG     1       0.158   0.056  -1.263  1.00  0.00           C  
HETATM    3  C   LIG     1       0.290   0.065   1.273  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.383  -1.232   0.758  1.00  0.00           C  
HETATM    5  C   LIG     1       0.104  -1.387  -0.699  1.00  0.00           C  
HETATM    6  H   LIG     1       0.766   2.115  -0.031  1.00  0.00           H  
HETATM    7  H   LIG     1       0.792   0.185  -2.146  1.00  0.00           H  
HETATM    8  H   LIG     1      -0.855   0.370  -1.584  1.00  0.00           H  
HETATM    9  H   LIG     1       1.329  -0.153   1.590  1.00  0.00           H  
HETATM   10  H   LIG     1      -0.188   0.519   2.148  1.00  0.00           H  
HETATM   11  H   LIG     1      -1.474  -1.098   0.766  1.00  0.00           H  
HETATM   12  H   LIG     1      -0.169  -2.115   1.370  1.00  0.00           H  
HETATM   13  H   LIG     1      -0.525  -2.066  -1.286  1.00  0.00           H  
HETATM   14  H   LIG     1       1.117  -1.811  -0.702  1.00  0.00           H  
CONECT    1    2    6    3                                            
CONECT    2    7    8    5    1                                       
CONECT    3    1    4    9   10                                       
CONECT    4    5   11    3   12                                       
CONECT    5   13    2   14    4                                       
CONECT    6    1                                                      
CONECT    7    2                                                      
CONECT    8    2                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
CONECT   11    4                                                      
CONECT   12    4                                                      
CONECT   13    5                                                      
CONECT   14    5                                                      
MASTER        0    0    0    0    0    0    0    0   14    0   14    0
END