REMARK REMARK TITLE Methylammonium REMARK CHARGE-VALUE +1 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 1 5 7 | 7 5 1 REMARK REMARK INTER-MCC 0.0 | 1 2 | 1 2 3 4 | 1 2 3 4 5 6 7 8 REMARK REMARK The methyl hydrogens of MEA are not equivalenced to limit the number REMARK of charge constraints. Since the MEA methyl group is not used in REMARK the building of the NAIB fragment, the charge values of the MEA REMARK methyl group do not need to be recomputed in the second RESP stage. REMARK ATOM 1 C1 MEA 1 0.799 0.000 0.000 C1 !!! ATOM 2 H11 MEA 1 1.135 -0.847 -0.577 H11 !!! ATOM 3 H12 MEA 1 1.135 0.923 -0.445 H12 !!! ATOM 4 H13 MEA 1 1.135 -0.076 1.022 H13 !!! ATOM 5 N2 MEA 1 -0.708 0.000 -0.000 N ATOM 6 H2 MEA 1 -1.080 0.777 0.529 H1 ATOM 7 H2 MEA 1 -1.080 0.070 -0.938 H2 ATOM 8 H2 MEA 1 -1.080 -0.847 0.409 H3 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 END