@MOLECULE (2s,3r,4e)-1,3-dihydroxy-n,n,n-trimethyl-4-octen-2-aminium 16 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.5992 1.3729 0.0093 O.3 1 UNL1 -0.2288 2 O 1.1758 -3.3391 0.0010 O.2 1 UNL1 -0.1250 3 N 2.9917 1.0086 -0.0092 N.3 1 UNL1 -0.7171 4 C 1.4243 -0.8537 0.0005 C.2 1 UNL1 -0.4380 5 C 0.2743 0.0113 0.0090 C.3 1 UNL1 -0.1885 6 C 1.6436 1.9824 0.0025 C.3 1 UNL1 0.4916 7 C 4.0905 1.6224 -0.0146 C.3 1 UNL1 0.6540 8 C 2.7567 -0.4031 -0.0087 C.3 1 UNL1 0.2456 9 C 1.2759 -2.1962 -0.0003 C.1 1 UNL1 0.5797 10 C -1.0843 -0.2286 0.0131 C.2 1 UNL1 0.0547 11 C -2.0507 0.7594 0.0164 C.2 1 UNL1 -0.3928 12 C -3.3791 0.4473 0.0080 C.1 1 UNL1 0.1406 13 C -4.6363 0.2378 -0.0060 C.1 1 UNL1 -0.5882 14 C -5.9008 0.0190 -0.0257 C.3 1 UNL1 0.1881 15 H -1.4146 -1.2773 0.0113 H 1 UNL1 0.1543 16 H -1.7709 1.8122 0.0217 H 1 UNL1 0.1699 @BOND 1 14 13 1 2 7 3 1 3 3 8 1 4 3 6 1 5 8 4 1 6 13 12 3 7 9 4 2 8 9 2 2 9 4 5 1 10 6 1 1 11 12 11 1 12 5 1 1 13 5 10 1 14 15 10 1 15 10 11 2 16 11 16 1