@MOLECULE (3r)-3-(octanoyloxy)-4-(trimethylammonio)butanoate 49 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.1996 0.7858 -0.0177 O.3 1 UNL1 -0.5755 2 O 0.6467 2.1167 -1.7235 O.2 1 UNL1 -0.5520 3 O -0.7152 -2.8615 -0.8244 O.2 1 UNL1 -0.4834 4 O -0.1916 -1.3912 0.7172 O.3 1 UNL1 -0.5636 5 N 3.8620 -0.4686 0.5210 N.4 1 UNL1 0.2358 6 C 2.6764 -0.9956 -0.0683 C.3 1 UNL1 -0.7322 7 C 1.8299 -0.2321 -0.9359 C.3 1 UNL1 0.2619 8 C 4.8643 -1.5808 0.7168 C.3 1 UNL1 -0.3451 9 C 3.5520 0.1330 1.8755 C.3 1 UNL1 -0.3620 10 C 4.5077 0.5973 -0.3237 C.3 1 UNL1 -0.3525 11 C 0.6773 -1.0394 -1.5430 C.3 1 UNL1 -0.4420 12 C -1.6170 2.6186 0.2567 C.3 1 UNL1 -0.2519 13 C -2.1885 1.2385 0.5996 C.3 1 UNL1 -0.2756 14 C -0.1043 2.6732 0.5094 C.3 1 UNL1 -0.3596 15 C -3.6648 1.1400 0.1988 C.3 1 UNL1 -0.2704 16 C 0.5961 1.8581 -0.5439 C.2 1 UNL1 0.6327 17 C -4.2031 -0.2640 0.5026 C.3 1 UNL1 -0.2706 18 C -0.1160 -1.8530 -0.5540 C.2 1 UNL1 0.6586 19 C -5.6722 -0.3907 0.0796 C.3 1 UNL1 -0.2513 20 C -6.2001 -1.7951 0.3741 C.3 1 UNL1 -0.4397 21 H 2.3618 -1.9595 0.2769 H 1 UNL1 0.1785 22 H 0.3695 -0.5789 0.8635 H 1 UNL1 0.3762 23 H 2.3295 0.3848 -1.7144 H 1 UNL1 0.1231 24 H 5.0793 -2.0634 -0.2533 H 1 UNL1 0.1787 25 H 4.4469 -2.3609 1.3765 H 1 UNL1 0.1743 26 H 5.8011 -1.2127 1.1534 H 1 UNL1 0.1469 27 H 3.1005 -0.6306 2.5302 H 1 UNL1 0.1738 28 H 2.7907 0.9271 1.7555 H 1 UNL1 0.1883 29 H 4.4436 0.5472 2.3570 H 1 UNL1 0.1412 30 H 3.8323 1.4670 -0.4274 H 1 UNL1 0.1833 31 H 4.7056 0.2106 -1.3386 H 1 UNL1 0.1770 32 H 5.4526 0.9440 0.1152 H 1 UNL1 0.1496 33 H 1.0866 -1.7190 -2.3236 H 1 UNL1 0.1916 34 H -0.0171 -0.3547 -2.0830 H 1 UNL1 0.1968 35 H -1.6115 0.4448 0.0837 H 1 UNL1 0.1514 36 H -2.0722 1.0299 1.6794 H 1 UNL1 0.1405 37 H -1.8281 2.8681 -0.8038 H 1 UNL1 0.1556 38 H -2.1237 3.3980 0.8562 H 1 UNL1 0.1394 39 H 0.2577 3.7198 0.4568 H 1 UNL1 0.1648 40 H 0.1353 2.3084 1.5271 H 1 UNL1 0.1650 41 H -4.2594 1.9007 0.7357 H 1 UNL1 0.1303 42 H -3.7816 1.3632 -0.8784 H 1 UNL1 0.1370 43 H -3.5922 -1.0273 -0.0194 H 1 UNL1 0.1522 44 H -4.0963 -0.4890 1.5797 H 1 UNL1 0.1374 45 H -5.7753 -0.1678 -0.9991 H 1 UNL1 0.1324 46 H -6.2856 0.3632 0.6061 H 1 UNL1 0.1271 47 H -6.1440 -2.0279 1.4431 H 1 UNL1 0.1414 48 H -5.6182 -2.5581 -0.1575 H 1 UNL1 0.1491 49 H -7.2450 -1.9012 0.0657 H 1 UNL1 0.1354 @BOND 1 33 11 1 2 34 11 1 3 2 16 2 4 23 7 1 5 11 7 1 6 11 18 1 7 31 10 1 8 45 19 1 9 7 6 1 10 7 1 1 11 42 15 1 12 3 18 2 13 37 12 1 14 18 4 1 15 16 1 1 16 16 14 1 17 30 10 1 18 10 32 1 19 10 5 1 20 24 8 1 21 48 20 1 22 6 21 1 23 6 5 1 24 43 17 1 25 49 20 1 26 19 20 1 27 19 17 1 28 19 46 1 29 35 13 1 30 15 17 1 31 15 13 1 32 15 41 1 33 12 14 1 34 12 13 1 35 12 38 1 36 20 47 1 37 39 14 1 38 17 44 1 39 14 40 1 40 5 8 1 41 5 9 1 42 13 36 1 43 8 26 1 44 8 25 1 45 4 22 1 46 28 9 1 47 9 29 1 48 9 27 1