@MOLECULE (3r)-3-(benzoyloxy)-4-(trimethylammonio)butanoate 38 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.0469 -0.3901 -0.5556 O.3 1 UNL1 -0.5661 2 O 2.6101 -3.5097 0.0592 O.2 1 UNL1 -0.4870 3 O 0.9268 -2.3995 0.9281 O.3 1 UNL1 -0.5534 4 O -0.5776 1.7071 -1.1131 O.2 1 UNL1 -0.6122 5 N 2.3902 1.6889 0.4600 N.4 1 UNL1 0.2303 6 C 2.1348 0.3044 0.2142 C.3 1 UNL1 -0.7260 7 C 1.4302 -0.2133 -0.9073 C.3 1 UNL1 0.2717 8 C 1.3609 2.2666 1.4049 C.3 1 UNL1 -0.3625 9 C 2.4026 2.5217 -0.7911 C.3 1 UNL1 -0.3656 10 C 3.7473 1.8216 1.1155 C.3 1 UNL1 -0.3451 11 C 1.7704 -1.6736 -1.2486 C.3 1 UNL1 -0.4254 12 C 1.8365 -2.5954 -0.0572 C.2 1 UNL1 0.6620 13 C -0.8950 0.6146 -0.6807 C.2 1 UNL1 0.6640 14 C -2.2640 0.2648 -0.2368 C.ar 1 UNL1 -0.1524 15 C -3.2477 1.2543 -0.2931 C.ar 1 UNL1 -0.0840 16 C -2.5699 -1.0150 0.2265 C.ar 1 UNL1 -0.0765 17 C -4.5441 0.9608 0.1216 C.ar 1 UNL1 -0.1793 18 C -3.8681 -1.3024 0.6430 C.ar 1 UNL1 -0.1741 19 C -4.8522 -0.3160 0.5907 C.ar 1 UNL1 -0.1057 20 H 0.3770 -1.5809 0.7802 H 1 UNL1 0.3719 21 H 2.4381 -0.3612 1.0018 H 1 UNL1 0.1788 22 H 1.3992 0.4140 -1.8225 H 1 UNL1 0.1248 23 H 1.6037 3.2946 1.6966 H 1 UNL1 0.1446 24 H 3.1165 2.1096 -1.5215 H 1 UNL1 0.1694 25 H 2.6683 3.5655 -0.5786 H 1 UNL1 0.1500 26 H 1.3960 2.5212 -1.2672 H 1 UNL1 0.2147 27 H 4.0086 2.8717 1.2970 H 1 UNL1 0.1476 28 H 4.5181 1.3614 0.4724 H 1 UNL1 0.1774 29 H 3.7646 1.2791 2.0759 H 1 UNL1 0.1728 30 H 1.2789 1.6358 2.3048 H 1 UNL1 0.1729 31 H 0.3664 2.2630 0.9191 H 1 UNL1 0.1926 32 H 2.7498 -1.6918 -1.7745 H 1 UNL1 0.1846 33 H 1.0250 -2.0797 -1.9668 H 1 UNL1 0.1866 34 H -2.9929 2.2495 -0.6654 H 1 UNL1 0.1694 35 H -1.7986 -1.7886 0.2605 H 1 UNL1 0.1720 36 H -5.3150 1.7269 0.0783 H 1 UNL1 0.1523 37 H -4.1127 -2.2985 1.0078 H 1 UNL1 0.1577 38 H -5.8663 -0.5436 0.9161 H 1 UNL1 0.1473 @BOND 1 33 11 1 2 22 7 1 3 32 11 1 4 24 9 1 5 26 9 1 6 11 7 1 7 11 12 1 8 4 13 2 9 7 1 1 10 7 6 1 11 9 25 1 12 9 5 1 13 13 1 1 14 13 14 1 15 34 15 1 16 15 14 ar 17 15 17 ar 18 14 16 ar 19 12 2 2 20 12 3 1 21 36 17 1 22 17 19 ar 23 6 5 1 24 6 21 1 25 16 35 1 26 16 18 ar 27 5 10 1 28 5 8 1 29 28 10 1 30 19 18 ar 31 19 38 1 32 18 37 1 33 20 3 1 34 31 8 1 35 10 27 1 36 10 29 1 37 8 23 1 38 8 30 1