@MOLECULE 8-hydroxy-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-12-yl acetate 30 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.5333 0.5549 1.9621 O.2 1 UNL1 -0.3193 2 O 2.0235 1.3153 -0.9700 O.2 1 UNL1 -0.4151 3 O -0.9122 -1.9557 0.3154 O.3 1 UNL1 -0.3640 4 O 1.1601 3.9668 -0.5928 O.2 1 UNL1 -0.1831 5 O -3.6289 -0.9290 -2.0102 O.3 1 UNL1 -0.2575 6 O -2.5537 -3.1773 -0.5750 O.2 1 UNL1 -0.3384 7 O -5.5915 -0.1854 2.0474 O.3 1 UNL1 -0.3007 8 N 6.4004 -0.3385 -0.2091 N.1 1 UNL1 -0.5032 9 C 1.7677 -0.0564 0.9596 C.2 1 UNL1 0.3368 10 C 5.1286 -0.0294 -0.2051 C.1 1 UNL1 0.2684 11 C 2.5729 0.5863 -0.1804 C.2 1 UNL1 0.4600 12 C 3.9441 0.2547 -0.1944 C.1 1 UNL1 -0.2726 13 C 2.8054 -3.4473 1.5173 C.1 1 UNL1 0.3670 14 C 1.3388 -1.4609 0.7058 C.3 1 UNL1 0.0620 15 C 7.5642 -0.6166 -0.2122 C.1 1 UNL1 0.4473 16 C 2.1039 -2.4606 1.0902 C.1 1 UNL1 -0.6585 17 C 0.2189 -1.6439 -0.2058 C.3 1 UNL1 0.2480 18 C 0.3410 3.1592 -0.5133 C.1 1 UNL1 0.5249 19 C -2.2735 -0.9198 -1.4050 C.3 1 UNL1 -0.2021 20 C -2.0135 -2.1211 -0.6078 C.2 1 UNL1 0.6153 21 C -0.6336 2.2578 -0.4271 C.2 1 UNL1 -0.2993 22 C -1.8444 0.3508 -0.8689 C.2 1 UNL1 -0.2150 23 C -0.7833 1.1003 -1.2875 C.2 1 UNL1 0.0765 24 C -2.7076 -1.0578 -2.8977 C.3 1 UNL1 0.4652 25 C -2.4962 0.9974 0.2870 C.2 1 UNL1 0.4272 26 C -1.6959 2.2089 0.5767 C.2 1 UNL1 -0.5335 27 C -4.6229 0.1793 1.5118 C.1 1 UNL1 0.5646 28 C -1.9850 2.9888 1.6107 C.3 1 UNL1 0.5115 29 C -3.5681 0.5974 0.9317 C.1 1 UNL1 -0.6876 30 H -0.1156 0.8881 -2.1127 H 1 UNL1 0.1753 @BOND 1 24 5 1 2 24 19 1 3 30 23 1 4 5 19 1 5 19 22 1 6 19 20 1 7 23 22 2 8 23 21 1 9 2 11 2 10 22 25 1 11 20 6 2 12 20 3 1 13 4 18 2 14 18 21 2 15 21 26 1 16 15 8 3 17 8 10 1 18 17 3 1 19 17 14 1 20 10 12 3 21 12 11 1 22 11 9 1 23 25 26 2 24 25 29 1 25 26 28 1 26 14 9 1 27 14 16 1 28 29 27 3 29 9 1 2 30 16 13 3 31 27 7 1