@MOLECULE 2-(methylthio)ethanesulfonate 8 7 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.2884 0.0051 -0.0207 C.1 1 UNL1 0.3591 2 S 2.8406 -0.0024 0.0085 S.3 1 UNL1 0.3279 3 C 1.3096 0.0033 0.0288 C.1 1 UNL1 -0.7067 4 C 0.0656 0.0068 0.0371 C.1 1 UNL1 0.2885 5 S -1.8919 -0.0006 -0.0061 S.3 1 UNL1 2.4501 6 O -2.1012 0.7471 1.2128 O.3 1 UNL1 -0.9037 7 O -2.0429 -1.4385 0.0225 O.3 1 UNL1 -0.9067 8 O -2.0086 0.6859 -1.2740 O.3 1 UNL1 -0.9084 @BOND 1 8 5 1 2 1 2 3 3 5 7 1 4 5 4 1 5 5 6 1 6 2 3 1 7 3 4 3