@MOLECULE (2r)-3-carboxy-n,n,n-trimethyl-2-[(3-methylbutanoyl)oxy]-1-propanaminium 40 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.9331 -0.4003 0.8279 O.3 1 UNL1 -0.4476 2 O 1.4594 1.4370 -0.3320 O.2 1 UNL1 -0.5925 3 O -2.6176 -3.2041 -0.3911 O.co2 1 UNL1 -0.6388 4 O -2.9640 -1.0044 -0.2050 O.co2 1 UNL1 -0.8656 5 N -1.9244 1.6227 -0.0552 N.4 1 UNL1 0.0970 6 C -1.2423 0.6204 0.8708 C.3 1 UNL1 -0.2066 7 C -0.3621 -0.4537 0.1920 C.3 1 UNL1 0.1693 8 C -1.2284 2.9515 0.0504 C.3 1 UNL1 -0.3694 9 C -1.9431 1.2201 -1.5002 C.3 1 UNL1 -0.3641 10 C -3.3531 1.7817 0.3967 C.3 1 UNL1 -0.3544 11 C -0.8477 -1.8589 0.4682 C.3 1 UNL1 -0.4825 12 C 3.1430 0.3440 1.0406 C.3 1 UNL1 -0.3708 13 C 4.0761 -0.4092 0.0647 C.3 1 UNL1 -0.0375 14 C 1.7982 0.5511 0.4197 C.2 1 UNL1 0.6474 15 C -2.3046 -2.0616 -0.1090 C.2 1 UNL1 0.7567 16 C 3.4525 -1.7397 -0.3624 C.3 1 UNL1 -0.4574 17 C 4.3958 0.4569 -1.1556 C.3 1 UNL1 -0.4637 18 H -0.6390 1.1719 1.6217 H 1 UNL1 0.1551 19 H -2.0480 0.0751 1.4397 H 1 UNL1 0.2210 20 H -0.2070 -0.2856 -0.8946 H 1 UNL1 0.1448 21 H -1.2505 3.3382 1.0805 H 1 UNL1 0.1646 22 H -0.1628 2.8575 -0.2536 H 1 UNL1 0.2113 23 H -1.6946 3.7009 -0.6082 H 1 UNL1 0.1671 24 H -2.5604 1.9054 -2.0969 H 1 UNL1 0.1590 25 H -0.9281 1.1981 -1.9290 H 1 UNL1 0.1752 26 H -2.3986 0.1891 -1.6001 H 1 UNL1 0.2637 27 H -3.8898 2.5211 -0.2125 H 1 UNL1 0.1594 28 H -3.8879 0.7961 0.2832 H 1 UNL1 0.2522 29 H -3.4118 2.0739 1.4538 H 1 UNL1 0.1594 30 H -0.8793 -2.0985 1.5412 H 1 UNL1 0.1662 31 H -0.1909 -2.6156 0.0076 H 1 UNL1 0.1764 32 H 3.0540 -0.2299 1.9880 H 1 UNL1 0.1788 33 H 3.5848 1.3265 1.3054 H 1 UNL1 0.1718 34 H 5.0297 -0.6207 0.6122 H 1 UNL1 0.1372 35 H 2.5725 -1.5941 -1.0013 H 1 UNL1 0.1565 36 H 4.1659 -2.3499 -0.9272 H 1 UNL1 0.1486 37 H 3.1249 -2.3292 0.5031 H 1 UNL1 0.1567 38 H 3.4850 0.7614 -1.6886 H 1 UNL1 0.1615 39 H 4.9228 1.3746 -0.8743 H 1 UNL1 0.1440 40 H 5.0275 -0.0818 -1.8708 H 1 UNL1 0.1502 @BOND 1 24 9 1 2 25 9 1 3 40 17 1 4 38 17 1 5 26 9 1 6 9 5 1 7 17 39 1 8 17 13 1 9 35 16 1 10 36 16 1 11 20 7 1 12 23 8 1 13 3 15 ar 14 16 13 1 15 16 37 1 16 2 14 2 17 22 8 1 18 27 10 1 19 4 15 ar 20 15 11 1 21 5 8 1 22 5 10 1 23 5 6 1 24 31 11 1 25 8 21 1 26 13 34 1 27 13 12 1 28 7 11 1 29 7 1 1 30 7 6 1 31 28 10 1 32 10 29 1 33 14 1 1 34 14 12 1 35 11 30 1 36 6 19 1 37 6 18 1 38 12 33 1 39 12 32 1