@MOLECULE 5-hydroxy-2-[2-(trimethylammonio)ethyl]benzoate 33 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.2675 2.8778 -0.4070 O.3 1 UNL1 -0.5121 2 O -4.4972 -0.7034 0.7550 O.2 1 UNL1 -0.6061 3 O 0.6664 1.9758 0.1594 O.2 1 UNL1 -0.6784 4 N 3.0725 -0.4289 0.2358 N.4 1 UNL1 0.0483 5 C 1.5935 -0.7821 0.3626 C.3 1 UNL1 -0.1639 6 C 0.8055 -0.6634 -0.9557 C.3 1 UNL1 -0.2387 7 C 3.7164 -1.2428 -0.8476 C.3 1 UNL1 -0.3434 8 C 3.7496 -0.7326 1.5451 C.3 1 UNL1 -0.3476 9 C 3.2453 1.0311 -0.0641 C.3 1 UNL1 -0.3424 10 C -0.6339 -0.6384 -0.5684 C.3 1 UNL1 -0.2890 11 C -1.2710 0.5385 -0.1286 C.2 1 UNL1 -0.0295 12 C -1.3864 -1.8260 -0.6040 C.2 1 UNL1 -0.0416 13 C -2.5715 0.5475 0.2966 C.2 1 UNL1 -0.3210 14 C -2.6868 -1.8686 -0.1814 C.2 1 UNL1 -0.3846 15 C -3.3487 -0.6853 0.3238 C.2 1 UNL1 0.4936 16 C -0.5116 1.7988 -0.0991 C.2 1 UNL1 0.6885 17 H 1.1392 -0.0857 1.1150 H 1 UNL1 0.2032 18 H 1.4996 -1.8127 0.7627 H 1 UNL1 0.1576 19 H 1.0744 0.2515 -1.5182 H 1 UNL1 0.1438 20 H 1.0189 -1.5136 -1.6303 H 1 UNL1 0.1333 21 H 4.3012 1.3029 -0.1881 H 1 UNL1 0.1567 22 H 3.5503 -2.3222 -0.6832 H 1 UNL1 0.1793 23 H 4.8018 -1.0623 -0.9011 H 1 UNL1 0.1659 24 H 3.2830 -0.9903 -1.8351 H 1 UNL1 0.1912 25 H 4.8171 -0.4603 1.5227 H 1 UNL1 0.1689 26 H 3.6733 -1.8054 1.7934 H 1 UNL1 0.1775 27 H 3.2746 -0.1635 2.3681 H 1 UNL1 0.1902 28 H 2.8001 1.6559 0.7418 H 1 UNL1 0.2141 29 H 2.6848 1.3211 -0.9775 H 1 UNL1 0.2056 30 H -0.9107 -2.7314 -0.9782 H 1 UNL1 0.1134 31 H -3.0791 1.4482 0.6199 H 1 UNL1 0.1714 32 H -3.2712 -2.7780 -0.2068 H 1 UNL1 0.1573 33 H -0.7705 3.7309 -0.3630 H 1 UNL1 0.3385 @BOND 1 24 7 1 2 20 6 1 3 19 6 1 4 30 12 1 5 29 9 1 6 6 10 1 7 6 5 1 8 23 7 1 9 7 22 1 10 7 4 1 11 12 10 1 12 12 14 2 13 10 11 1 14 1 33 1 15 1 16 1 16 32 14 1 17 21 9 1 18 14 15 1 19 11 16 1 20 11 13 2 21 16 3 2 22 9 4 1 23 9 28 1 24 4 5 1 25 4 8 1 26 13 15 1 27 13 31 1 28 15 2 2 29 5 18 1 30 5 17 1 31 25 8 1 32 8 26 1 33 8 27 1