@MOLECULE (2r)-3-carboxy-2-(isobutyryloxy)-n,n,n-trimethyl-1-propanaminium 37 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.2574 0.6499 -0.3233 O.3 1 UNL1 -0.4314 2 O 1.8239 -1.3073 0.5926 O.2 1 UNL1 -0.5912 3 O -2.7058 2.6579 0.9006 O.co2 1 UNL1 -0.6505 4 O -2.8470 1.0136 -0.6004 O.co2 1 UNL1 -0.8389 5 N -1.6057 -1.6105 -0.0739 N.4 1 UNL1 0.0929 6 C -0.7701 -0.5628 -0.7905 C.3 1 UNL1 -0.2408 7 C -0.1106 0.5008 0.1121 C.3 1 UNL1 0.1635 8 C -2.6721 -2.0673 -1.0367 C.3 1 UNL1 -0.3486 9 C -0.7404 -2.7771 0.3060 C.3 1 UNL1 -0.3654 10 C -2.2967 -1.1134 1.1617 C.3 1 UNL1 -0.3683 11 C -0.6857 1.8852 -0.1036 C.3 1 UNL1 -0.4772 12 C 2.1559 -0.2868 0.0336 C.2 1 UNL1 0.6136 13 C 3.5560 0.0857 -0.3938 C.3 1 UNL1 -0.1343 14 C -2.2515 1.8740 0.0835 C.2 1 UNL1 0.7396 15 C 3.6866 1.5840 -0.6580 C.3 1 UNL1 -0.4354 16 C 4.5265 -0.3689 0.6972 C.3 1 UNL1 -0.4416 17 H -1.4550 -0.0082 -1.5111 H 1 UNL1 0.2518 18 H -0.0006 -1.0723 -1.4047 H 1 UNL1 0.1588 19 H -0.0924 0.2094 1.1842 H 1 UNL1 0.1367 20 H -2.2355 -2.4284 -1.9789 H 1 UNL1 0.1628 21 H -3.2937 -2.8632 -0.6026 H 1 UNL1 0.1631 22 H -3.3423 -1.2008 -1.2786 H 1 UNL1 0.2328 23 H 0.0662 -2.4541 1.0011 H 1 UNL1 0.2141 24 H -1.3220 -3.5671 0.8043 H 1 UNL1 0.1650 25 H -0.2404 -3.2149 -0.5724 H 1 UNL1 0.1704 26 H -1.5876 -0.7312 1.9115 H 1 UNL1 0.1767 27 H -2.9891 -0.2581 0.9050 H 1 UNL1 0.2639 28 H -2.9051 -1.9033 1.6230 H 1 UNL1 0.1601 29 H -0.4783 2.2690 -1.1154 H 1 UNL1 0.1699 30 H -0.2568 2.6165 0.6025 H 1 UNL1 0.1768 31 H 3.7722 -0.4768 -1.3409 H 1 UNL1 0.1633 32 H 4.7055 1.8463 -0.9651 H 1 UNL1 0.1491 33 H 3.4469 2.1763 0.2350 H 1 UNL1 0.1615 34 H 3.0031 1.9177 -1.4518 H 1 UNL1 0.1646 35 H 5.5678 -0.2167 0.3905 H 1 UNL1 0.1538 36 H 4.3988 -1.4355 0.9302 H 1 UNL1 0.1619 37 H 4.3745 0.1847 1.6323 H 1 UNL1 0.1569 @BOND 1 20 8 1 2 17 6 1 3 34 15 1 4 18 6 1 5 31 13 1 6 22 8 1 7 29 11 1 8 8 21 1 9 8 5 1 10 32 15 1 11 6 5 1 12 6 7 1 13 15 13 1 14 15 33 1 15 4 14 ar 16 25 9 1 17 13 12 1 18 13 16 1 19 1 12 1 20 1 7 1 21 11 14 1 22 11 7 1 23 11 30 1 24 5 9 1 25 5 10 1 26 12 2 2 27 14 3 ar 28 7 19 1 29 9 24 1 30 9 23 1 31 35 16 1 32 16 36 1 33 16 37 1 34 27 10 1 35 10 28 1 36 10 26 1