@MOLECULE 3-carboxy-2-hydroxy-n,n,n-trimethyl-4-oxo-1-tridecanaminium 22 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.5024 -3.1959 0.9028 O.2 1 UNL1 -0.4885 2 O 1.9998 2.5014 1.8460 O.2 1 UNL1 -0.3341 3 O 2.2691 2.3012 -1.4555 O.3 1 UNL1 -0.3090 4 O 4.5132 2.8414 -0.8643 O.2 1 UNL1 -0.2977 5 N 2.3716 -2.5036 -0.8450 N.pl3 1 UNL1 -0.4315 6 C 2.3952 -1.1400 -0.6407 C.1 1 UNL1 0.0859 7 C 2.4120 0.0593 -0.4550 C.1 1 UNL1 -0.1619 8 C 2.4060 1.4520 -0.2457 C.3 1 UNL1 0.0069 9 C 2.6416 -2.9664 -2.0939 C.3 1 UNL1 0.2217 10 C 2.1304 -3.3014 0.2359 C.3 1 UNL1 0.2301 11 C 5.2283 -3.3644 1.7688 C.2 1 UNL1 0.4944 12 C 1.5256 1.9173 0.9076 C.2 1 UNL1 0.4901 13 C 0.1556 1.5807 0.7570 C.1 1 UNL1 -0.1521 14 C -1.0158 1.2711 0.6158 C.1 1 UNL1 0.0719 15 C -2.3072 0.9166 0.4589 C.1 1 UNL1 0.0007 16 C -3.4847 0.5839 0.3185 C.1 1 UNL1 -0.0011 17 C -4.7593 0.2230 0.1735 C.1 1 UNL1 0.0833 18 C -5.9533 -0.1170 0.0435 C.1 1 UNL1 -0.1734 19 C 3.4582 2.3310 -0.7895 C.2 1 UNL1 0.5535 20 C -7.2058 -0.4722 -0.0879 C.1 1 UNL1 0.3033 21 C -8.4229 -0.8156 -0.2126 C.1 1 UNL1 -0.6250 22 C -9.6655 -1.1634 -0.3401 C.3 1 UNL1 0.4327 @BOND 1 9 5 1 2 3 19 1 3 3 8 1 4 4 19 2 5 5 6 1 6 5 10 1 7 19 8 1 8 6 7 3 9 7 8 1 10 22 21 1 11 8 12 1 12 21 20 3 13 20 18 1 14 18 17 3 15 17 16 1 16 16 15 3 17 15 14 1 18 14 13 3 19 13 12 1 20 1 11 2 21 12 2 2