@MOLECULE (4s)-4,6-dihydroxy-2,5-dioxohexanoate 12 8 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.8106 -0.5387 -2.1888 O.3 1 UNL1 -0.2877 2 O -2.2263 -2.8804 0.2086 O.2 1 UNL1 -0.4277 3 O -4.0671 1.3363 1.2378 O.2 2 UNL2 -0.4209 4 O 1.3855 2.9172 0.4641 O.3 1 UNL1 -0.2805 5 O 3.4799 0.0454 0.0775 O.2 3 UNL3 -0.3324 6 O 2.6969 -1.8949 1.1197 O.2 3 UNL3 -0.3174 7 C -0.2861 0.2738 -1.5484 C.3 1 UNL1 0.6813 8 C 0.2967 1.1729 -0.8484 C.1 1 UNL1 -0.7840 9 C -1.3658 -2.1415 0.0986 C.2 1 UNL1 0.4270 10 C -3.2131 0.8821 0.6354 C.2 2 UNL2 0.4210 11 C 0.8715 2.0887 -0.1594 C.1 1 UNL1 0.6714 12 C 3.0864 -0.9238 0.5983 C.1 3 UNL3 0.6498 @BOND 1 1 7 1 2 7 8 1 3 8 11 3 4 11 4 1 5 5 12 2 6 9 2 2 7 12 6 2 8 10 3 2