@MOLECULE (8xi,12s,13s,14z)-12-acetoxy-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate 29 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.0641 -0.4115 0.4025 O.2 1 UNL1 -0.4586 2 C 1.6472 0.6273 0.6284 C.2 1 UNL1 0.4795 3 C 3.0378 0.7856 0.4824 C.1 1 UNL1 -0.3067 4 C 4.2430 0.8611 0.3128 C.1 1 UNL1 0.3065 5 N 5.5272 0.9064 0.0818 N.1 1 UNL1 -0.5095 6 C 1.7438 4.5885 -1.1164 C.1 1 UNL1 0.4036 7 C 1.1064 3.5924 -0.5942 C.1 1 UNL1 -0.6061 8 C 0.3398 2.6933 -0.0251 C.3 1 UNL1 -0.0464 9 C -1.0965 2.6866 -0.4191 C.3 1 UNL1 0.4144 10 O -1.7359 1.6440 -0.7358 O.3 1 UNL1 -0.3794 11 C -1.3016 0.3533 -1.0508 C.2 1 UNL1 0.5298 12 C -2.3031 -0.7133 -0.6310 C.3 1 UNL1 0.2020 13 C -1.5522 -2.0450 -0.6158 C.2 1 UNL1 -0.3300 14 C -0.5470 -2.5463 0.0111 C.1 1 UNL1 0.0114 15 C 0.5817 -3.1152 0.3828 C.1 1 UNL1 0.1926 16 C 1.7874 -2.5496 -0.2437 C.1 1 UNL1 0.6237 17 C 0.8559 1.8651 1.0903 C.2 1 UNL1 0.3396 18 O 0.7349 2.1030 2.2547 O.2 1 UNL1 -0.2955 19 C 6.6981 0.9007 -0.1774 C.1 1 UNL1 0.4688 20 O -0.2989 0.1950 -1.6765 O.2 1 UNL1 -0.3785 21 O -2.9251 -1.1807 -1.9132 O.3 1 UNL1 -0.3854 22 C -5.3610 0.8783 1.1904 C.1 1 UNL1 0.3563 23 O -6.3008 1.4638 1.5374 O.3 1 UNL1 -0.1647 24 C -3.2909 -0.3246 0.3000 C.3 1 UNL1 0.0141 25 C -2.2585 -2.3465 -1.9768 C.3 1 UNL1 0.4611 26 C 1.0232 -4.1887 1.0812 C.1 1 UNL1 -0.8261 27 C 1.3938 -5.2189 1.6945 C.1 1 UNL1 0.2312 28 O 2.8035 -2.3711 -0.7187 O.2 1 UNL1 -0.1409 29 C -4.3235 0.2376 0.7127 C.1 1 UNL1 -0.2069 @BOND 1 25 21 1 2 25 13 1 3 21 12 1 4 20 11 2 5 6 7 3 6 11 10 1 7 11 12 1 8 10 9 1 9 28 16 2 10 12 13 1 11 12 24 1 12 13 14 2 13 7 8 1 14 9 8 1 15 16 15 2 16 19 5 3 17 8 17 1 18 14 15 2 19 5 4 1 20 24 29 1 21 4 3 3 22 15 26 1 23 1 2 2 24 3 2 1 25 2 17 1 26 29 22 3 27 26 27 3 28 17 18 2 29 22 23 1