@MOLECULE 3,4-dihydroxybenzenesulfonate 12 10 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.7566 -2.0502 -0.0132 S.3 1 UNL1 2.3854 2 O 3.6798 2.5163 0.0068 O.3 2 UNL2 -0.2205 3 O -4.8352 0.5939 0.0065 O.3 2 UNL2 -0.2242 4 O 0.7035 -2.2032 1.4002 O.2 1 UNL1 -0.7956 5 O 1.9412 -1.5536 -0.6288 O.2 1 UNL1 -0.7971 6 O -0.3664 -2.4092 -0.8099 O.2 1 UNL1 -0.7929 7 C 0.0370 1.7516 0.0119 C.1 2 UNL2 0.0998 8 C 1.2813 2.0120 0.0131 C.1 2 UNL2 -0.3955 9 C -1.2186 1.4696 0.0139 C.1 2 UNL2 0.1105 10 C 2.5464 2.2697 0.0080 C.1 2 UNL2 0.5166 11 C -3.7069 0.8671 0.0101 C.1 2 UNL2 0.5090 12 C -2.4544 1.1732 0.0120 C.1 2 UNL2 -0.3954 @BOND 1 6 1 2 2 5 1 2 3 1 4 2 4 3 11 1 5 2 10 1 6 10 8 3 7 11 12 3 8 7 8 1 9 7 9 3 10 12 9 1