@MOLECULE (3r)-3-[(2-propylpentanoyl)oxy]-4-(trimethylammonio)butanoate 49 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1131 0.6136 0.3961 O.3 1 UNL1 -0.5404 2 O 1.5793 0.2276 1.8154 O.2 1 UNL1 -0.4869 3 O -1.5555 -2.3269 -0.6968 O.co2 1 UNL1 -0.7154 4 O -3.3400 -1.3377 0.1980 O.co2 1 UNL1 -0.8119 5 N -2.4770 1.5926 -0.4354 N.4 1 UNL1 0.1095 6 C -2.3798 1.0573 0.9767 C.3 1 UNL1 -0.2491 7 C -1.0975 0.2761 1.3718 C.3 1 UNL1 0.1840 8 C 1.9386 0.1250 -0.6135 C.3 1 UNL1 -0.1861 9 C -1.6059 2.8095 -0.5751 C.3 1 UNL1 -0.3517 10 C -2.1253 0.6096 -1.5107 C.3 1 UNL1 -0.3684 11 C -3.9165 1.9935 -0.6536 C.3 1 UNL1 -0.3555 12 C -1.3031 -1.2295 1.4063 C.3 1 UNL1 -0.4948 13 C 1.6503 -1.3099 -1.0944 C.3 1 UNL1 -0.2879 14 C 3.4339 0.3897 -0.4058 C.3 1 UNL1 -0.2704 15 C 1.1954 0.3094 0.6829 C.2 1 UNL1 0.6316 16 C 2.2299 -2.3944 -0.1763 C.3 1 UNL1 -0.2444 17 C 3.7195 1.8878 -0.2404 C.3 1 UNL1 -0.2559 18 C -2.1507 -1.7155 0.1876 C.2 1 UNL1 0.7443 19 C 1.5622 -3.7361 -0.4750 C.3 1 UNL1 -0.4485 20 C 5.2145 2.1300 -0.0330 C.3 1 UNL1 -0.4361 21 H -3.2492 0.3282 1.1305 H 1 UNL1 0.2605 22 H -2.5272 1.9020 1.6784 H 1 UNL1 0.1448 23 H -0.7336 0.6480 2.3624 H 1 UNL1 0.1421 24 H 1.5395 0.8365 -1.3796 H 1 UNL1 0.1548 25 H -1.8603 3.5767 0.1722 H 1 UNL1 0.1632 26 H -0.5399 2.5381 -0.4250 H 1 UNL1 0.2045 27 H -1.6995 3.2558 -1.5774 H 1 UNL1 0.1640 28 H -2.8681 -0.2321 -1.5458 H 1 UNL1 0.2485 29 H -2.0898 1.0871 -2.4964 H 1 UNL1 0.1512 30 H -1.1557 0.0999 -1.3212 H 1 UNL1 0.2257 31 H -4.5706 1.0953 -0.5527 H 1 UNL1 0.2131 32 H -4.2477 2.7395 0.0822 H 1 UNL1 0.1631 33 H -4.0686 2.4006 -1.6648 H 1 UNL1 0.1673 34 H -1.8242 -1.5426 2.3262 H 1 UNL1 0.1709 35 H -0.3356 -1.7643 1.3953 H 1 UNL1 0.1823 36 H 0.5429 -1.4617 -1.1726 H 1 UNL1 0.1957 37 H 2.0345 -1.4416 -2.1217 H 1 UNL1 0.1454 38 H 4.0045 -0.0145 -1.2638 H 1 UNL1 0.1500 39 H 3.7984 -0.1627 0.4853 H 1 UNL1 0.1635 40 H 3.3239 -2.4698 -0.3084 H 1 UNL1 0.1257 41 H 2.0709 -2.1298 0.8875 H 1 UNL1 0.1404 42 H 3.1542 2.2855 0.6249 H 1 UNL1 0.1378 43 H 3.3661 2.4474 -1.1257 H 1 UNL1 0.1269 44 H 1.7820 -4.0828 -1.4888 H 1 UNL1 0.1381 45 H 0.4610 -3.6522 -0.4010 H 1 UNL1 0.1883 46 H 1.8809 -4.5113 0.2268 H 1 UNL1 0.1361 47 H 5.5814 1.6115 0.8613 H 1 UNL1 0.1494 48 H 5.4308 3.1959 0.0956 H 1 UNL1 0.1384 49 H 5.8026 1.7741 -0.8860 H 1 UNL1 0.1424 @BOND 1 29 10 1 2 37 13 1 3 33 11 1 4 27 9 1 5 28 10 1 6 10 30 1 7 10 5 1 8 44 19 1 9 24 8 1 10 38 14 1 11 36 13 1 12 43 17 1 13 13 8 1 14 13 16 1 15 49 20 1 16 3 18 ar 17 11 31 1 18 11 5 1 19 11 32 1 20 8 14 1 21 8 15 1 22 9 5 1 23 9 26 1 24 9 25 1 25 19 45 1 26 19 16 1 27 19 46 1 28 5 6 1 29 14 17 1 30 14 39 1 31 40 16 1 32 17 20 1 33 17 42 1 34 16 41 1 35 20 48 1 36 20 47 1 37 18 4 ar 38 18 12 1 39 1 15 1 40 1 7 1 41 15 2 2 42 6 21 1 43 6 7 1 44 6 22 1 45 7 12 1 46 7 23 1 47 35 12 1 48 12 34 1