@MOLECULE acetate ion 7 6 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1147 -0.0430 -0.0007 C.2 1 UNL1 0.5132 2 O -0.1739 1.2696 0.0001 O.co2 1 UNL1 -0.1220 3 O -1.0672 -0.7830 0.0001 O.co2 1 UNL1 -0.4480 4 C 1.3374 -0.4572 0.0001 C.3 1 UNL1 -0.5041 5 H 1.5460 -1.0587 0.8997 H 1 UNL1 0.1915 6 H 1.5408 -1.0901 -0.8791 H 1 UNL1 0.1918 7 H 2.0425 0.3840 -0.0175 H 1 UNL1 0.1775 @BOND 1 6 4 1 2 7 4 1 3 1 3 ar 4 1 2 ar 5 1 4 1 6 4 5 1