!Remove '#' to use key-word 
#SPACEGRP P43212
WORSTPERC   15.0     
RESOLUTION    2.45  
#IDENT    MOL2
!SIGCUTOFF NEEDS to be 3.0 for proper comparison of global DDQ scores 
SIGCUTOFF    3.0      
#WATERS  HO1  
WAT_CUTOFF_DIST  1.0
