@MOLECULE [3-(2-hydroxypropyl)-1-pyridiniumyl]acetate 14 13 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.2773 -1.0241 0.7117 O.2 1 UNL1 -0.4150 2 O -4.1885 -2.2916 0.0141 O.2 1 UNL1 -0.3067 3 O -2.4830 -0.7930 -0.5393 O.2 1 UNL1 -0.3630 4 N -1.0926 1.3571 0.6002 N.3 1 UNL1 -0.4422 5 C 2.1953 -0.2557 -0.0368 C.1 1 UNL1 -0.0842 6 C 1.2209 0.6418 -0.0944 C.2 1 UNL1 -0.1867 7 C 3.2388 -1.1740 0.0378 C.2 1 UNL1 0.0455 8 C -0.0628 0.4168 0.6711 C.3 1 UNL1 0.3087 9 C 1.1663 1.8299 -0.7821 C.2 1 UNL1 0.0663 10 C 3.0498 -2.3692 -0.6906 C.3 1 UNL1 0.4564 11 C -2.3039 1.1060 1.1735 C.3 1 UNL1 0.2678 12 C -0.9127 2.5346 -0.1603 C.3 1 UNL1 0.1691 13 C 0.2067 2.7063 -0.8079 C.2 1 UNL1 -0.1895 14 C -3.3351 -1.5459 -0.2587 C.1 1 UNL1 0.6736 @BOND 1 13 9 2 2 13 12 1 3 9 6 1 4 10 7 1 5 3 14 2 6 14 2 2 7 12 4 1 8 6 5 2 9 6 8 1 10 5 7 2 11 7 1 1 12 4 8 1 13 4 11 1