@MOLECULE 2-bromoethanesulfonate 7 6 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -2.4485 0.0034 -0.0051 Br 1 UNL1 0.1618 2 S 2.2092 -0.0360 0.1064 S.3 1 UNL1 2.3080 3 O 2.5629 0.4484 -1.4379 O.3 1 UNL1 -0.3485 4 O 2.6595 -1.3936 0.2245 O.3 1 UNL1 -0.8482 5 O 2.6978 1.0230 0.9449 O.3 1 UNL1 -0.8459 6 C 0.5261 -0.0184 0.0673 C.1 1 UNL1 -0.4220 7 C -0.6847 -0.0118 0.0403 C.1 1 UNL1 -0.0052 @BOND 1 3 2 1 2 1 7 1 3 7 6 3 4 6 2 1 5 2 4 1 6 2 5 1