sim/src/tests/heteroatom_organics/C3H6O.pdb


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COMPND    C3H6O.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  O   LIG     1      -0.236   0.916  -1.092  1.00  0.00           O  
HETATM    2  C   LIG     1       0.912   0.170  -0.626  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.079   0.337  -0.069  1.00  0.00           C  
HETATM    4  C   LIG     1       0.108  -0.438   0.543  1.00  0.00           C  
HETATM    5  H   LIG     1       1.746   0.829  -0.350  1.00  0.00           H  
HETATM    6  H   LIG     1       1.267  -0.549  -1.376  1.00  0.00           H  
HETATM    7  H   LIG     1      -1.537   1.102   0.570  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.874  -0.288  -0.498  1.00  0.00           H  
HETATM    9  H   LIG     1       0.016  -1.526   0.543  1.00  0.00           H  
HETATM   10  H   LIG     1       0.416  -0.102   1.535  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    6    1    5    4                                       
CONECT    3    1    8    4    7                                       
CONECT    4    2    3    9   10                                       
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    3                                                      
CONECT    8    3                                                      
CONECT    9    4                                                      
CONECT   10    4                                                      
MASTER        0    0    0    0    0    0    0    0   10    0   10    0
END