@MOLECULE 2-(4-sulfophenyl)butyric acid 16 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4267 -0.7767 -0.0064 C.1 1 UNL1 0.5698 2 O 4.1050 -1.6860 -0.0142 O.2 1 UNL1 -0.0639 3 O 1.4232 -1.8118 0.0059 O.2 1 UNL1 -0.4839 4 C 2.7857 0.5608 -0.0001 C.2 1 UNL1 0.2955 5 C 3.7248 1.5083 -0.0001 C.1 1 UNL1 -0.8134 6 C 4.5452 2.4779 0.0033 C.1 1 UNL1 0.3330 7 C -0.8316 1.3432 0.0042 C.2 1 UNL1 -0.0749 8 C -1.7011 0.2476 0.0030 C.2 1 UNL1 -0.7065 9 C -0.8483 -0.9661 0.0062 C.2 1 UNL1 0.4566 10 C 0.7266 -0.8154 0.0056 C.2 1 UNL1 0.4033 11 C 1.4221 0.5060 0.0037 C.3 1 UNL1 -0.2759 12 C 0.3966 1.4462 0.0049 C.2 1 UNL1 -0.0183 13 S -3.2689 0.3320 -0.0032 S.3 1 UNL1 2.2537 14 O -3.8850 1.6099 -0.0070 O.3 1 UNL1 -0.7535 15 O -1.2804 -2.0863 0.0083 O.2 1 UNL1 -0.3831 16 O -4.0572 -0.8438 -0.0049 O.3 1 UNL1 -0.7384 @BOND 1 2 1 2 2 14 13 1 3 1 4 2 4 16 13 1 5 13 8 2 6 5 4 1 7 5 6 3 8 4 11 1 9 8 7 1 10 8 9 1 11 11 12 1 12 11 10 1 13 7 12 2 14 10 3 2 15 10 9 1 16 9 15 2