REMARK REMARK TITLE Acetate 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 | 18 19 20 21 22 23 24 25 REMARK REMARK The methyl hydrogens of ACO are not equivalenced to limit the number REMARK of charge constraints. Since the ACO methyl group is not used in REMARK the building of the NAIB fragment, the charge values of the ACO REMARK methyl group do not need to be recomputed in the second RESP stage. REMARK ATOM 1 C1 ACO 1 1.337 -0.050 -0.000 C1 !!! ATOM 2 H11 ACO 1 1.711 -1.070 -0.000 H11 !!! ATOM 3 H12 ACO 1 1.722 0.473 -0.873 H12 !!! ATOM 4 H13 ACO 1 1.722 0.473 0.873 H13 !!! ATOM 5 C2 ACO 1 -0.217 0.001 -0.000 C ATOM 6 O3 ACO 1 -0.691 1.142 0.000 O ATOM 7 O3 ACO 1 -0.793 -1.089 0.000 OXT CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 END