@MOLECULE (3r)-3-{[3-(methylsulfanyl)propanoyl]oxy}-4-(trimethylammonio)butanoate 38 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -4.7488 0.5875 0.5534 S.3 1 UNL1 -0.0099 2 O 0.2137 0.3409 -0.6651 O.3 1 UNL1 -0.5243 3 O 1.6279 -2.4243 1.3144 O.co2 1 UNL1 -0.6918 4 O 3.4272 -1.4812 0.4011 O.co2 1 UNL1 -0.8240 5 O -1.1990 -0.4997 -2.1980 O.2 1 UNL1 -0.4785 6 N 2.4867 1.3859 0.3997 N.4 1 UNL1 0.1089 7 C 2.5576 0.6316 -0.9117 C.3 1 UNL1 -0.2510 8 C 1.3475 -0.2406 -1.3227 C.3 1 UNL1 0.1827 9 C 3.9058 1.7284 0.7838 C.3 1 UNL1 -0.3552 10 C 1.8844 0.6379 1.5523 C.3 1 UNL1 -0.3612 11 C 1.7111 2.6577 0.1926 C.3 1 UNL1 -0.3528 12 C 1.4863 -1.7059 -0.9525 C.3 1 UNL1 -0.4928 13 C 2.2593 -1.9263 0.3894 C.2 1 UNL1 0.7391 14 C -1.0255 0.0022 -1.1227 C.2 1 UNL1 0.6273 15 C -2.0451 0.3690 -0.0853 C.3 1 UNL1 -0.3448 16 C -3.4391 0.2920 -0.6923 C.3 1 UNL1 -0.3131 17 C -4.8612 -1.0217 1.3969 C.3 1 UNL1 -0.4922 18 H 2.7831 1.3595 -1.7156 H 1 UNL1 0.1449 19 H 3.4445 -0.0972 -0.8482 H 1 UNL1 0.2691 20 H 1.1845 -0.1321 -2.4257 H 1 UNL1 0.1428 21 H 3.9400 2.2967 1.7249 H 1 UNL1 0.1659 22 H 4.4121 2.3062 -0.0020 H 1 UNL1 0.1623 23 H 4.4806 0.7803 0.9400 H 1 UNL1 0.2249 24 H 2.5767 -0.1662 1.9186 H 1 UNL1 0.2466 25 H 0.9598 0.0932 1.2719 H 1 UNL1 0.2196 26 H 1.6624 1.3069 2.3923 H 1 UNL1 0.1517 27 H 2.1517 3.2745 -0.6061 H 1 UNL1 0.1640 28 H 1.6779 3.2618 1.1132 H 1 UNL1 0.1657 29 H 0.6672 2.4250 -0.0989 H 1 UNL1 0.1972 30 H 2.0321 -2.2606 -1.7357 H 1 UNL1 0.1725 31 H 0.4982 -2.1929 -0.8658 H 1 UNL1 0.1819 32 H -1.9292 -0.3340 0.7766 H 1 UNL1 0.1970 33 H -1.8354 1.3741 0.3371 H 1 UNL1 0.1747 34 H -3.5957 -0.6822 -1.2001 H 1 UNL1 0.1796 35 H -3.5728 1.0586 -1.4819 H 1 UNL1 0.1692 36 H -5.1732 -1.8220 0.7170 H 1 UNL1 0.1664 37 H -5.6173 -0.9393 2.1880 H 1 UNL1 0.1700 38 H -3.9148 -1.3136 1.8650 H 1 UNL1 0.1676 @BOND 1 20 8 1 2 5 14 2 3 30 12 1 4 18 7 1 5 35 16 1 6 8 12 1 7 8 7 1 8 8 2 1 9 34 16 1 10 14 2 1 11 14 15 1 12 12 31 1 13 12 13 1 14 7 19 1 15 7 6 1 16 16 15 1 17 16 1 1 18 27 11 1 19 29 11 1 20 15 33 1 21 15 32 1 22 22 9 1 23 11 6 1 24 11 28 1 25 13 4 ar 26 13 3 ar 27 6 9 1 28 6 10 1 29 1 17 1 30 36 17 1 31 9 23 1 32 9 21 1 33 25 10 1 34 17 38 1 35 17 37 1 36 10 24 1 37 10 26 1