sim/src/tests/heteroatom_organics/CH3PHCH3.pdb


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COMPND    CH3PHCH3.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  P   LIG     1       0.781   0.778   0.038  1.00  0.00           P  
HETATM    2  C   LIG     1       0.843  -0.778  -0.999  1.00  0.00           C  
HETATM    3  C   LIG     1      -0.774   0.463   1.029  1.00  0.00           C  
HETATM    4  H   LIG     1       0.191   1.622  -0.949  1.00  0.00           H  
HETATM    5  H   LIG     1      -0.114  -1.023  -1.469  1.00  0.00           H  
HETATM    6  H   LIG     1       1.150  -1.617  -0.368  1.00  0.00           H  
HETATM    7  H   LIG     1       1.601  -0.658  -1.780  1.00  0.00           H  
HETATM    8  H   LIG     1      -0.564  -0.294   1.791  1.00  0.00           H  
HETATM    9  H   LIG     1      -1.616   0.122   0.418  1.00  0.00           H  
HETATM   10  H   LIG     1      -1.063   1.382   1.548  1.00  0.00           H  
CONECT    1    2    4    3                                            
CONECT    2    7    5    6    1                                       
CONECT    3    1    9   10    8                                       
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