@MOLECULE (1ar,1bs,4ar,7as,7br,8r,9as)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-3-({[6-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranosyl]oxy}methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate 94 99 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8595 1.0584 -1.0920 O.3 1 UNL1111111111 -0.4027 2 O -3.1361 -1.1465 -0.9534 O.3 1 UNL1111111111 -0.5662 3 O -1.7686 0.3944 2.6358 O.3 1 UNL1111111111 -0.5477 4 O 0.4866 -1.2713 3.8022 O.2 1 UNL1111111111 -0.4188 5 O -7.4136 2.1718 0.1190 O.2 1 UNL1111111111 -0.5078 6 O 2.2098 1.8540 0.0047 O.3 1 UNL1111111111 -0.3597 7 O 4.1493 0.7579 -0.3259 O.3 1 UNL1111111111 -0.4341 8 O 3.6711 4.3253 0.3796 O.3 1 UNL1111111111 -0.5305 9 O 6.3208 3.6561 1.4237 O.3 1 UNL1111111111 -0.5569 10 O 7.5919 1.7297 -0.3540 O.3 1 UNL1111111111 -0.5600 11 O 4.9308 -1.5128 -1.1962 O.3 1 UNL1111111111 -0.4173 12 O 4.3163 -2.1617 0.8744 O.2 1 UNL1111111111 -0.4718 13 O 0.7926 -1.9271 -3.9885 O.3 1 UNL1111111111 -0.4835 14 O -0.3739 -4.0302 0.0200 O.3 1 UNL1111111111 -0.4278 15 O -1.0423 -3.1413 -2.3860 O.3 1 UNL1111111111 -0.4111 16 C -3.4827 1.5423 -0.9287 C.3 1 UNL1111111111 -0.2109 17 C -4.8299 1.4571 -0.2265 C.3 1 UNL1111111111 0.1870 18 C -4.2064 2.8247 -0.5129 C.3 1 UNL1111111111 -0.0036 19 C -2.3673 0.9631 -0.0896 C.3 1 UNL1111111111 -0.1618 20 C -2.8012 -0.4970 0.2561 C.3 1 UNL1111111111 0.3255 21 C -4.8729 0.7992 1.1222 C.3 1 UNL1111111111 -0.3036 22 C -4.0954 -0.5384 1.1205 C.3 1 UNL1111111111 -0.0989 23 C -4.8180 3.6405 -1.6267 C.3 1 UNL1111111111 -0.4393 24 C -3.7014 3.6875 0.6111 C.3 1 UNL1111111111 -0.4359 25 C -1.6045 -1.2310 0.8942 C.3 1 UNL1111111111 -0.2414 26 C -1.0301 1.0359 -0.7448 C.2 1 UNL1111111111 -0.1621 27 C -0.8242 -0.3855 1.9348 C.3 1 UNL1111111111 0.2040 28 C -5.0273 -1.6557 0.6417 C.3 1 UNL1111111111 -0.4357 29 C 0.1247 0.8366 -0.0935 C.2 1 UNL1111111111 -0.0360 30 C 0.2841 0.4844 1.3523 C.3 1 UNL1111111111 -0.3286 31 C -1.9018 -2.5220 1.6055 C.2 1 UNL1111111111 -0.0529 32 C -0.3474 -1.4582 2.9645 C.2 1 UNL1111111111 0.4048 33 C -7.1225 1.4781 -0.8192 C.2 1 UNL1111111111 0.6230 34 C -1.1558 -2.6772 2.7155 C.2 1 UNL1111111111 -0.1779 35 C 1.4284 0.9859 -0.8265 C.3 1 UNL1111111111 -0.0647 36 C -8.0435 0.9263 -1.8575 C.3 1 UNL1111111111 -0.5156 37 C -1.1137 -3.8179 3.6456 C.3 1 UNL1111111111 -0.4302 38 C 3.5155 2.0284 -0.4560 C.3 1 UNL1111111111 0.2427 39 C 4.1697 3.0208 0.5265 C.3 1 UNL1111111111 0.0323 40 C 5.6934 3.0642 0.3036 C.3 1 UNL1111111111 0.0399 41 C 5.5003 0.7644 -0.7443 C.3 1 UNL1111111111 0.0532 42 C 6.3077 1.6538 0.2253 C.3 1 UNL1111111111 0.0765 43 C 5.9641 -0.7011 -0.6473 C.3 1 UNL1111111111 -0.0322 44 C 4.0490 -2.0316 -0.2917 C.2 1 UNL1111111111 0.6111 45 C 2.7758 -2.4123 -0.9402 C.ar 1 UNL1111111111 -0.0599 46 C 1.8457 -3.0981 -0.1576 C.ar 1 UNL1111111111 -0.2468 47 C 2.4807 -2.0304 -2.2476 C.ar 1 UNL1111111111 -0.2423 48 C 1.2070 -2.2967 -2.7451 C.ar 1 UNL1111111111 0.1679 49 C 0.5815 -3.3722 -0.6775 C.ar 1 UNL1111111111 0.2154 50 C 0.2306 -2.9416 -1.9703 C.ar 1 UNL1111111111 0.1234 51 H -3.4174 1.3032 -1.9921 H 1 UNL1111111111 0.1728 52 H -2.2985 1.5324 0.8834 H 1 UNL1111111111 0.1907 53 H -4.4562 1.4726 1.8988 H 1 UNL1111111111 0.1591 54 H -5.9224 0.6284 1.4386 H 1 UNL1111111111 0.1683 55 H -3.7861 -0.7474 2.1761 H 1 UNL1111111111 0.1549 56 H -5.1335 3.0196 -2.4747 H 1 UNL1111111111 0.1495 57 H -4.1074 4.3828 -2.0097 H 1 UNL1111111111 0.1482 58 H -4.5171 4.2922 1.0333 H 1 UNL1111111111 0.1590 59 H -2.9207 4.3747 0.2583 H 1 UNL1111111111 0.1523 60 H -3.2698 3.1104 1.4391 H 1 UNL1111111111 0.1503 61 H -5.7086 4.1774 -1.2704 H 1 UNL1111111111 0.1575 62 H -0.8937 -1.4794 0.0527 H 1 UNL1111111111 0.1820 63 H -1.0463 1.2983 -1.8021 H 1 UNL1111111111 0.1501 64 H -4.5011 -2.6094 0.5343 H 1 UNL1111111111 0.1436 65 H -5.8646 -1.8003 1.3293 H 1 UNL1111111111 0.1326 66 H -5.4344 -1.4141 -0.3524 H 1 UNL1111111111 0.1676 67 H -2.3670 -1.5703 -1.3791 H 1 UNL1111111111 0.3211 68 H 0.3628 1.4363 1.9323 H 1 UNL1111111111 0.1822 69 H 1.2733 -0.0017 1.5247 H 1 UNL1111111111 0.1837 70 H -2.6128 -3.2159 1.1830 H 1 UNL1111111111 0.1720 71 H 1.9460 0.0130 -0.9343 H 1 UNL1111111111 0.1493 72 H 1.3190 1.4541 -1.8201 H 1 UNL1111111111 0.1208 73 H -1.3329 0.8925 3.3622 H 1 UNL1111111111 0.3273 74 H -8.2667 -0.1328 -1.6554 H 1 UNL1111111111 0.1849 75 H -8.9953 1.4778 -1.8671 H 1 UNL1111111111 0.1826 76 H -7.6030 0.9742 -2.8648 H 1 UNL1111111111 0.1824 77 H -0.0857 -4.0343 3.9801 H 1 UNL1111111111 0.1647 78 H -1.5330 -4.7378 3.2174 H 1 UNL1111111111 0.1498 79 H -1.6901 -3.6011 4.5620 H 1 UNL1111111111 0.1667 80 H 3.5397 2.3507 -1.5167 H 1 UNL1111111111 0.1055 81 H 3.9112 2.7676 1.5850 H 1 UNL1111111111 0.1927 82 H 5.9605 3.6728 -0.5893 H 1 UNL1111111111 0.1393 83 H 5.5710 1.1336 -1.7907 H 1 UNL1111111111 0.1382 84 H 6.3905 1.2051 1.2422 H 1 UNL1111111111 0.1599 85 H 3.4927 4.5509 -0.5561 H 1 UNL1111111111 0.3152 86 H 6.2069 -1.0006 0.3893 H 1 UNL1111111111 0.1650 87 H 6.8346 -0.8907 -1.3030 H 1 UNL1111111111 0.1560 88 H 5.8342 4.4693 1.6893 H 1 UNL1111111111 0.3390 89 H 8.1575 2.3372 0.1749 H 1 UNL1111111111 0.3410 90 H 2.1093 -3.4016 0.8585 H 1 UNL1111111111 0.1943 91 H 3.2256 -1.5228 -2.8571 H 1 UNL1111111111 0.1821 92 H 1.5364 -1.5790 -4.5382 H 1 UNL1111111111 0.3428 93 H -0.0806 -4.2103 0.9575 H 1 UNL1111111111 0.3341 94 H -1.1322 -2.9066 -3.3524 H 1 UNL1111111111 0.3385 @BOND 1 1 17 1 2 1 33 1 3 2 20 1 4 2 67 1 5 3 27 1 6 3 73 1 7 4 32 2 8 5 33 2 9 6 35 1 10 6 38 1 11 7 38 1 12 7 41 1 13 8 39 1 14 8 85 1 15 9 40 1 16 9 88 1 17 10 42 1 18 10 89 1 19 11 43 1 20 11 44 1 21 12 44 2 22 13 48 1 23 13 92 1 24 14 49 1 25 14 93 1 26 15 50 1 27 15 94 1 28 16 17 1 29 16 18 1 30 16 19 1 31 16 51 1 32 17 18 1 33 17 21 1 34 18 23 1 35 18 24 1 36 19 20 1 37 19 26 1 38 19 52 1 39 20 22 1 40 20 25 1 41 21 22 1 42 21 53 1 43 21 54 1 44 22 28 1 45 22 55 1 46 23 56 1 47 23 57 1 48 23 61 1 49 24 58 1 50 24 59 1 51 24 60 1 52 25 27 1 53 25 31 1 54 25 62 1 55 26 29 2 56 26 63 1 57 27 30 1 58 27 32 1 59 28 64 1 60 28 65 1 61 28 66 1 62 29 30 1 63 29 35 1 64 30 68 1 65 30 69 1 66 31 34 2 67 31 70 1 68 32 34 1 69 33 36 1 70 34 37 1 71 35 71 1 72 35 72 1 73 36 74 1 74 36 75 1 75 36 76 1 76 37 77 1 77 37 78 1 78 37 79 1 79 38 39 1 80 38 80 1 81 39 40 1 82 39 81 1 83 40 42 1 84 40 82 1 85 41 42 1 86 41 43 1 87 41 83 1 88 42 84 1 89 43 86 1 90 43 87 1 91 44 45 1 92 45 46 ar 93 45 47 ar 94 46 49 ar 95 46 90 1 96 47 48 ar 97 47 91 1 98 48 50 ar 99 49 50 ar