@MOLECULE 4-({(3s,3's,4r,6'r)-7-acetoxy-4-[(2e,4e,6e)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid 49 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.2619 1.9927 -1.5938 O.2 1 UNL1 -0.2566 2 O -3.6233 1.2239 0.5366 O.2 1 UNL1 -0.2848 3 O -0.7773 2.2277 1.0988 O.2 1 UNL1 -0.3382 4 O -0.8846 0.5360 -1.7162 O.2 1 UNL1 -0.4265 5 O -3.1081 -4.7674 0.8592 O.3 1 UNL1 -0.3013 6 O -4.5475 -2.5566 1.8173 O.2 1 UNL1 -0.1481 7 O 0.7299 -2.0602 -2.1933 O.2 1 UNL1 -0.0474 8 O 1.1056 4.5130 -1.3565 O.3 2 UNL2 -0.2660 9 O 0.5932 1.6725 -3.9162 O.2 3 UNL3 -0.2328 10 O -4.5200 -6.0748 1.8943 O.2 1 UNL1 -0.3245 11 O 3.1613 2.6862 4.5895 O.2 1 UNL1 -0.3407 12 O 2.7329 4.9721 4.3599 O.2 1 UNL1 -0.3593 13 C -2.6101 1.5636 -0.4262 C.3 1 UNL1 0.0989 14 C -1.6735 2.6132 0.4207 C.2 1 UNL1 0.4873 15 C -1.7687 0.3895 -0.9073 C.2 1 UNL1 0.4225 16 C -2.2505 3.8233 0.0276 C.2 1 UNL1 -0.2148 17 C -3.8597 3.2915 -1.6314 C.2 1 UNL1 -0.3078 18 C -3.1338 4.1183 -0.7845 C.2 1 UNL1 0.0694 19 C -2.0776 -0.9343 -0.3370 C.3 1 UNL1 -0.0515 20 C -3.1413 -1.0922 0.5223 C.2 1 UNL1 -0.2313 21 C -4.8944 3.5108 -2.4530 C.2 1 UNL1 0.5299 22 C -3.9161 0.0823 0.9804 C.2 1 UNL1 0.3461 23 C -2.7512 -3.5020 0.5318 C.2 1 UNL1 0.0976 24 C -1.3008 -2.0682 -0.7086 C.2 1 UNL1 -0.3127 25 C -3.4623 -2.3985 0.9558 C.2 1 UNL1 0.0074 26 C -0.1851 -2.0068 -1.5184 C.1 1 UNL1 0.6420 27 C 1.5225 4.2696 -0.3066 C.1 2 UNL2 0.6786 28 C -1.6028 -3.3698 -0.2907 C.3 1 UNL1 -0.0506 29 C 1.1635 1.1428 -3.0615 C.1 3 UNL3 0.5325 30 C 1.9792 3.9909 0.8693 C.1 2 UNL2 -0.8196 31 C 2.3816 3.7100 2.0419 C.3 2 UNL2 0.4230 32 C 1.8175 0.5242 -2.0899 C.2 3 UNL3 -0.5259 33 C -4.2350 -4.9351 1.6825 C.2 1 UNL1 0.3349 34 C -4.9450 -3.6947 2.1914 C.3 1 UNL1 0.2580 35 C 2.9643 -0.3138 -2.3503 C.2 3 UNL3 -0.0611 36 C 2.9351 3.8202 4.4223 C.1 1 UNL1 0.6840 37 C 3.6642 -0.9217 -1.3727 C.2 3 UNL3 -0.2025 38 C 4.8212 -1.7471 -1.6626 C.2 3 UNL3 -0.1445 39 C 5.6568 -2.1876 -0.7032 C.2 3 UNL3 -0.1149 40 C 6.8261 -2.9910 -1.0056 C.3 3 UNL3 -0.3837 41 C 7.8241 -3.1433 -0.1678 C.1 3 UNL3 0.4195 42 C 8.8143 -3.2834 0.6298 C.1 3 UNL3 -0.7398 43 C 9.8127 -3.4080 1.4336 C.3 3 UNL3 0.4428 44 H 1.5219 0.6777 -1.0533 H 3 UNL3 0.2115 45 H 3.2501 -0.4332 -3.3978 H 3 UNL3 0.1404 46 H 3.4003 -0.7986 -0.3230 H 3 UNL3 0.1554 47 H 4.9990 -1.9846 -2.7133 H 3 UNL3 0.1488 48 H 5.4943 -1.9459 0.3486 H 3 UNL3 0.1513 49 H 6.8607 -3.4684 -1.9882 H 3 UNL3 0.2053 @BOND 1 9 29 2 2 45 35 1 3 29 32 2 4 47 38 1 5 21 17 2 6 35 32 1 7 35 37 2 8 7 26 2 9 32 44 1 10 49 40 1 11 4 15 2 12 38 37 1 13 38 39 2 14 17 1 1 15 17 18 1 16 1 13 1 17 26 24 2 18 37 46 1 19 8 27 1 20 40 39 1 21 40 41 1 22 15 13 1 23 15 19 1 24 18 16 2 25 24 19 1 26 24 28 1 27 39 48 1 28 13 14 1 29 13 2 1 30 19 20 1 31 27 30 3 32 28 23 1 33 41 42 3 34 16 14 1 35 14 3 2 36 20 25 1 37 20 22 2 38 23 5 1 39 23 25 2 40 2 22 1 41 42 43 1 42 5 33 1 43 30 31 1 44 25 6 1 45 33 10 2 46 33 34 1 47 6 34 1 48 12 36 2 49 36 11 2