@MOLECULE b-(4-hydroxyphenyl)lactic acid 13 12 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.1744 -2.3769 -0.2103 O.3 1 UNL1 -0.2197 2 O -2.6829 1.3142 1.1155 O.2 1 UNL1 -0.3329 3 O 4.3445 0.7838 0.0733 O.2 1 UNL1 -0.2945 4 O -2.2707 2.6516 -0.7550 O.2 1 UNL1 -0.3168 5 C -0.9245 -1.4181 -0.1345 C.1 1 UNL1 -0.4909 6 C 0.2730 -0.9204 -0.0878 C.3 1 UNL1 0.3531 7 C -2.1063 -1.9269 -0.1700 C.1 1 UNL1 0.5485 8 C 1.5830 -1.5117 0.2156 C.2 1 UNL1 -0.0509 9 C 0.7867 0.4361 -0.3198 C.2 1 UNL1 -0.0758 10 C 2.7267 -1.0451 0.2643 C.2 1 UNL1 -0.1621 11 C 1.9239 0.9185 -0.2766 C.2 1 UNL1 -0.1461 12 C -2.4735 1.9835 0.1806 C.1 1 UNL1 0.6496 13 C 3.2509 0.3233 0.0306 C.2 1 UNL1 0.5385 @BOND 1 4 12 2 2 9 11 2 3 9 6 1 4 11 13 1 5 1 7 1 6 7 5 3 7 5 6 1 8 6 8 1 9 13 3 2 10 13 10 1 11 12 2 2 12 8 10 2