[ moleculetype ] MeOH 2 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3 1 MeOH Me1 1 0.266000 2 OME 1 MeOH O2 1 -0.674000 3 HME 1 MeOH H3 1 0.408000 [ constraints ] ; ai aj funct c0 1 2 1 0.15300 2 3 1 0.10000 1 3 1 0.20770 [ exclusions ] ; ai aj ak 1 2 3 2 3 1 3 2 1