@MOLECULE (2s)-2-[5-hydroxy-2-(hydroxymethyl)-1-pyridiniumyl]propanoate 25 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.7833 -2.9127 -0.4978 O.3 1 UNL1 -0.5636 2 O 3.3441 0.8904 0.3205 O.3 1 UNL1 -0.5467 3 O 1.5094 1.7237 1.2904 O.2 1 UNL1 -0.4444 4 O -2.9233 2.0815 -0.4248 O.2 1 UNL1 -0.5026 5 N -0.1293 -0.0784 -0.1246 N.3 1 UNL1 0.0689 6 C 1.3267 -0.0318 -0.4227 C.3 1 UNL1 -0.0580 7 C -0.7017 -1.2219 0.3457 C.3 1 UNL1 -0.2038 8 C 1.5759 0.3533 -1.8810 C.3 1 UNL1 -0.4479 9 C -0.8441 1.0206 -0.3638 C.3 1 UNL1 -0.2608 10 C -2.1021 -1.2409 0.5762 C.2 1 UNL1 -0.0654 11 C 0.0985 -2.4460 0.6509 C.3 1 UNL1 0.0174 12 C 2.0040 0.9706 0.5018 C.2 1 UNL1 0.5924 13 C -2.2968 1.0719 -0.1643 C.2 1 UNL1 0.4606 14 C -2.8840 -0.1540 0.3375 C.2 1 UNL1 -0.3135 15 H 1.8025 -1.0481 -0.2453 H 1 UNL1 0.2290 16 H 1.2049 1.3558 -2.1338 H 1 UNL1 0.1710 17 H 2.6550 0.3376 -2.1058 H 1 UNL1 0.1823 18 H 1.0941 -0.3568 -2.5692 H 1 UNL1 0.1724 19 H -0.3687 1.9419 -0.7012 H 1 UNL1 0.1974 20 H -2.5422 -2.1650 0.9585 H 1 UNL1 0.1575 21 H 0.9201 -2.2679 1.3758 H 1 UNL1 0.1475 22 H -0.5326 -3.2671 1.0459 H 1 UNL1 0.1382 23 H -3.9565 -0.1496 0.5101 H 1 UNL1 0.1811 24 H 0.1525 -3.1128 -1.2189 H 1 UNL1 0.3258 25 H 3.8579 1.5205 0.8910 H 1 UNL1 0.3652 @BOND 1 18 8 1 2 16 8 1 3 17 8 1 4 8 6 1 5 24 1 1 6 19 9 1 7 1 11 1 8 4 13 2 9 6 15 1 10 6 5 1 11 6 12 1 12 9 13 1 13 9 5 1 14 13 14 1 15 5 7 1 16 2 12 1 17 2 25 1 18 14 23 1 19 14 10 2 20 7 10 1 21 7 11 1 22 12 3 2 23 10 20 1 24 11 22 1 25 11 21 1