@MOLECULE (2s,3r,4s,6s)-3,4,4'-trihydroxy-6-(hydroxymethyl)-6'-[(4e,6e,9z)-3-hydroxy-6,8,10,12-tetramethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2h,2'h-2,3'-bipyran-2'-one 45 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.3141 -0.9265 0.0409 C.2 1 UNL1 -0.4117 2 C -2.4087 -2.2537 -0.5432 C.2 1 UNL1 0.6442 3 O -1.2497 -3.0458 -0.6008 O.3 1 UNL1 -0.4328 4 C -0.0349 -2.5482 -0.2779 C.2 1 UNL1 0.4725 5 C 0.1499 -1.2743 0.1754 C.2 1 UNL1 -0.3440 6 C -0.9837 -0.4109 0.4625 C.2 1 UNL1 0.5348 7 O -0.8903 0.6541 1.0201 O.2 1 UNL1 -0.4330 8 O -3.3703 -2.8257 -0.9720 O.2 1 UNL1 -0.4045 9 C -3.4322 -0.1733 0.2118 C.2 1 UNL1 0.2795 10 O -4.5709 -0.7036 -0.2979 O.2 1 UNL1 -0.2255 11 C -5.7307 0.1071 -0.1535 C.2 1 UNL1 -0.2013 12 C -5.7172 1.4530 -0.0471 C.3 1 UNL1 -0.0869 13 C -4.4297 2.1073 0.0131 C.2 1 UNL1 0.2922 14 C -3.5268 1.1950 0.8712 C.2 1 UNL1 0.2811 15 C -6.8850 -0.6259 -0.1232 C.1 1 UNL1 0.6032 16 O -7.8859 -1.1755 -0.1158 O.2 1 UNL1 -0.0815 17 O -4.0601 3.1215 -0.5019 O.2 1 UNL1 -0.2680 18 O -3.1192 1.4435 1.9603 O.2 1 UNL1 -0.2379 19 C 0.9902 -3.5531 -0.4389 C.2 1 UNL1 -0.7299 20 C 2.4015 -3.1601 -0.1479 C.2 1 UNL1 0.5714 21 C 2.6355 -1.6944 -0.2444 C.3 1 UNL1 -0.2608 22 O 3.2424 -3.9861 0.0929 O.2 1 UNL1 -0.4597 23 C 3.5948 -0.9326 0.7624 C.3 1 UNL1 -0.0293 24 C 2.3224 -0.1423 1.1798 C.3 1 UNL1 -0.0907 25 C 2.3040 1.0010 2.0400 C.2 1 UNL1 0.0784 26 C 1.6673 2.1381 1.8042 C.2 1 UNL1 -0.3581 27 C 1.4996 -0.8842 0.4048 C.3 1 UNL1 0.0797 28 C 1.4385 3.5155 2.1493 C.3 1 UNL1 0.3876 29 C 0.7203 2.9098 0.9510 C.3 1 UNL1 -0.3943 30 C 0.9423 3.2924 -0.3941 C.2 1 UNL1 -0.0856 31 C 0.4923 3.9622 -1.5788 C.3 1 UNL1 0.1343 32 C 1.7325 3.2560 -1.5049 C.2 1 UNL1 -0.1788 33 C 2.9277 2.7684 -2.0911 C.2 1 UNL1 -0.4466 34 C 3.3077 3.2326 -3.2876 C.2 1 UNL1 0.5315 35 C 3.6354 1.7861 -1.3926 C.1 1 UNL1 -0.0060 36 C 4.1676 0.9196 -0.7278 C.1 1 UNL1 -0.0977 37 C 4.6416 -0.1072 0.0963 C.3 1 UNL1 -0.2004 38 C 5.9314 -0.3120 0.2915 C.1 1 UNL1 0.4348 39 C 7.1773 -0.5077 0.4834 C.1 1 UNL1 -0.7138 40 C 8.4398 -0.6928 0.6700 C.3 1 UNL1 0.4465 41 C 0.7316 -4.8161 -0.7975 C.2 1 UNL1 0.6299 42 H 2.8441 -1.4065 -1.2972 H 1 UNL1 0.2012 43 H 3.9896 -1.5841 1.5614 H 1 UNL1 0.1703 44 H 2.9458 0.9175 2.9342 H 1 UNL1 0.1659 45 H -0.3699 2.7043 1.1378 H 1 UNL1 0.2397 @BOND 1 34 33 2 2 33 32 1 3 33 35 1 4 31 32 1 5 31 30 1 6 32 30 2 7 35 36 3 8 42 21 1 9 8 2 2 10 41 19 2 11 36 37 1 12 3 2 1 13 3 4 1 14 2 1 1 15 17 13 2 16 19 4 1 17 19 20 1 18 30 29 1 19 10 11 1 20 10 9 1 21 4 5 2 22 21 20 1 23 21 27 1 24 21 23 1 25 11 15 2 26 11 12 1 27 20 22 2 28 15 16 2 29 12 13 1 30 13 14 1 31 1 9 2 32 1 6 1 33 37 38 1 34 37 23 1 35 5 27 1 36 5 6 1 37 9 14 1 38 38 39 3 39 27 24 1 40 6 7 2 41 39 40 1 42 23 24 1 43 23 43 1 44 14 18 2 45 29 45 1 46 29 26 1 47 29 28 1 48 24 25 1 49 26 25 2 50 26 28 1 51 25 44 1