@MOLECULE methyl (1s,4as,7r,7as)-1-(beta-d-glucopyranosyloxy)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-4a,7a-dihydro-1h,5'h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 69 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.9262 1.4653 0.9557 C.3 1 UNL1 -0.2321 2 C -0.6235 1.5461 0.9442 C.3 1 UNL1 0.2299 3 C 1.4088 2.9149 0.6479 C.3 1 UNL1 -0.0657 4 C 1.4685 0.4134 0.0017 C.3 1 UNL1 0.3208 5 C 3.4345 -0.9057 -0.1782 C.3 1 UNL1 0.2831 6 C 4.7200 -1.0758 0.6585 C.3 1 UNL1 0.0278 7 C 5.3857 -2.4274 0.3494 C.3 1 UNL1 0.0682 8 C 3.1322 -3.2343 -0.4834 C.3 1 UNL1 0.0614 9 C 4.3576 -3.5766 0.3914 C.3 1 UNL1 0.0713 10 C -4.8764 -0.3033 0.1748 C.ar 1 UNL1 -0.1495 11 C -4.7764 -2.0638 -1.4986 C.ar 1 UNL1 -0.0470 12 C -6.1603 -2.0220 -1.6530 C.ar 1 UNL1 -0.2455 13 C 2.0034 -4.2606 -0.3087 C.3 1 UNL1 -0.0113 14 C 2.8102 6.6024 -0.4958 C.3 1 UNL1 -0.1687 15 C -6.6535 1.0212 1.9739 C.3 1 UNL1 -0.1868 16 H 5.2988 0.7950 0.3805 H 1 UNL1 0.3359 17 H 6.9663 -2.0230 1.4637 H 1 UNL1 0.3379 18 H 5.7645 -4.9499 0.2482 H 1 UNL1 0.3372 19 H 0.5114 -3.4291 -1.3154 H 1 UNL1 0.3291 20 H -8.6816 -0.4691 -0.4606 H 1 UNL1 0.3431 21 C -4.1367 -1.2100 -0.5978 C.ar 1 UNL1 -0.1856 22 C -6.2523 -0.2648 0.0367 C.ar 1 UNL1 0.0664 23 C -6.8969 -1.1228 -0.8859 C.ar 1 UNL1 0.2581 24 O -2.4257 -0.8540 2.6199 O.2 1 UNL1 -0.3933 25 O 2.7223 4.6935 -2.3076 O.2 1 UNL1 -0.5194 26 O -2.0092 -2.1611 -0.9776 O.2 1 UNL1 -0.4294 27 O 5.6653 -0.1081 0.2527 O.3 1 UNL1 -0.5555 28 O 6.3047 -2.7447 1.3746 O.3 1 UNL1 -0.5615 29 O 4.9160 -4.7279 -0.2003 O.3 1 UNL1 -0.5456 30 O 1.1282 -4.1881 -1.4080 O.3 1 UNL1 -0.5386 31 O -8.2344 -1.1121 -1.0750 O.3 1 UNL1 -0.4421 32 C 2.3668 4.3933 -1.1930 C.2 1 UNL1 0.6209 33 C -2.6725 -1.2876 -0.4688 C.2 1 UNL1 0.5125 34 O 2.7873 0.1942 0.4269 O.3 1 UNL1 -0.4492 35 O 2.3706 5.2879 -0.1678 O.3 1 UNL1 -0.4093 36 O -7.0942 0.5918 0.6893 O.3 1 UNL1 -0.3438 37 C 1.8959 3.0828 -0.7512 C.2 1 UNL1 -0.3282 38 C -1.9889 -0.2161 0.2859 C.2 1 UNL1 -0.2825 39 C -1.9182 -0.1843 1.7738 C.2 1 UNL1 0.5862 40 O -1.1016 0.8818 2.1285 O.3 1 UNL1 -0.4052 41 O 1.5023 0.8219 -1.3646 O.2 1 UNL1 -0.3765 42 O 2.5806 -2.0186 0.0036 O.3 1 UNL1 -0.4739 43 C -0.9403 3.0109 1.0232 C.2 1 UNL1 -0.2229 44 C 0.1624 3.7517 0.8646 C.2 1 UNL1 -0.0913 45 C -1.2793 0.8077 -0.2053 C.2 1 UNL1 -0.0835 46 C 1.9003 2.0716 -1.6432 C.2 1 UNL1 0.2232 47 H 1.2484 1.1920 1.9985 H 1 UNL1 0.2035 48 H 2.2136 3.2142 1.3661 H 1 UNL1 0.1739 49 H 3.5963 -0.7089 -1.2573 H 1 UNL1 0.1403 50 H 0.8822 -0.5348 -0.0643 H 1 UNL1 0.1768 51 H -1.9470 3.3396 1.2049 H 1 UNL1 0.1724 52 H 0.2440 4.8272 0.8702 H 1 UNL1 0.1694 53 H -1.1231 1.1148 -1.2275 H 1 UNL1 0.1913 54 H 2.1750 2.1264 -2.7008 H 1 UNL1 0.1870 55 H 4.5172 -0.9574 1.7472 H 1 UNL1 0.1633 56 H 5.9372 -2.3980 -0.6188 H 1 UNL1 0.1550 57 H 3.4045 -3.1289 -1.5569 H 1 UNL1 0.1562 58 H 4.0710 -3.8123 1.4410 H 1 UNL1 0.1516 59 H -4.3758 0.3529 0.8846 H 1 UNL1 0.1689 60 H -4.1837 -2.7730 -2.0857 H 1 UNL1 0.1784 61 H 2.4058 -5.2944 -0.3639 H 1 UNL1 0.1660 62 H 1.4531 -4.1151 0.6369 H 1 UNL1 0.1334 63 H 2.7823 7.1174 0.4712 H 1 UNL1 0.1452 64 H 3.8261 6.5759 -0.9054 H 1 UNL1 0.1444 65 H 2.1227 7.0594 -1.2154 H 1 UNL1 0.1399 66 H -6.6733 -2.6784 -2.3548 H 1 UNL1 0.1846 67 H -7.5465 1.5198 2.3731 H 1 UNL1 0.1511 68 H -6.3687 0.1718 2.6041 H 1 UNL1 0.1440 69 H -5.8307 1.7366 1.8716 H 1 UNL1 0.1341 @BOND 1 54 46 1 2 66 12 1 3 25 32 2 4 60 11 1 5 12 11 ar 6 12 23 ar 7 46 41 1 8 46 37 2 9 57 8 1 10 11 21 ar 11 30 19 1 12 30 13 1 13 41 4 1 14 49 5 1 15 53 45 1 16 65 14 1 17 32 37 1 18 32 35 1 19 31 23 1 20 31 20 1 21 26 33 2 22 64 14 1 23 23 22 ar 24 37 3 1 25 56 7 1 26 21 33 1 27 21 10 ar 28 14 35 1 29 14 63 1 30 8 13 1 31 8 42 1 32 8 9 1 33 33 38 1 34 61 13 1 35 13 62 1 36 45 38 2 37 45 2 1 38 29 18 1 39 29 9 1 40 5 42 1 41 5 34 1 42 5 6 1 43 50 4 1 44 4 34 1 45 4 1 1 46 22 10 ar 47 22 36 1 48 10 59 1 49 27 16 1 50 27 6 1 51 38 39 1 52 7 9 1 53 7 6 1 54 7 28 1 55 9 58 1 56 3 44 1 57 3 1 1 58 3 48 1 59 6 55 1 60 36 15 1 61 44 52 1 62 44 43 2 63 2 1 1 64 2 43 1 65 2 40 1 66 1 47 1 67 43 51 1 68 28 17 1 69 39 40 1 70 39 24 2 71 69 15 1 72 15 67 1 73 15 68 1