@MOLECULE methyl (1r,4ar,6r,7s,7ar)-6-{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-(beta-d-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 71 74 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.9070 0.8918 -0.1463 C.3 1 UNL1 -0.2009 2 C -0.9438 -0.5396 -0.7465 C.3 1 UNL1 -0.0439 3 C 0.2480 0.9170 0.8824 C.3 1 UNL1 -0.1179 4 C -2.2317 1.2354 0.5306 C.3 1 UNL1 0.3227 5 C 1.1289 -0.3138 0.5416 C.3 1 UNL1 0.1302 6 C -4.4965 1.5445 -0.2078 C.3 1 UNL1 0.2845 7 C -5.2548 1.3347 -1.5394 C.3 1 UNL1 0.0320 8 C -6.7737 1.3285 -1.2953 C.3 1 UNL1 0.0660 9 C -6.2872 0.6958 1.0986 C.3 1 UNL1 0.0411 10 C -7.1548 0.3848 -0.1352 C.3 1 UNL1 0.0761 11 C 8.3316 -0.7068 0.1612 C.ar 1 UNL1 -0.2186 12 C 7.3515 1.5062 -0.0216 C.ar 1 UNL1 -0.1175 13 C 8.6005 2.0600 -0.3006 C.ar 1 UNL1 -0.2119 14 C -6.4350 -0.3585 2.2071 C.3 1 UNL1 -0.0081 15 C 1.0135 2.2333 0.8375 C.3 1 UNL1 -0.4424 16 C -1.3898 -4.4431 -1.9884 C.3 1 UNL1 -0.1712 17 H -4.0861 2.4935 -2.6348 H 1 UNL1 0.3347 18 H -7.1791 1.2758 -3.2283 H 1 UNL1 0.3371 19 H -9.0837 0.5708 -0.4955 H 1 UNL1 0.3379 20 H -4.6789 0.1171 2.9572 H 1 UNL1 0.3290 21 H 10.5679 -1.8419 -0.0787 H 1 UNL1 0.3410 22 H 11.6365 1.1277 -0.6468 H 1 UNL1 0.3442 23 C 7.2074 0.1354 0.2053 C.ar 1 UNL1 -0.0486 24 C 9.5707 -0.1569 -0.1184 C.ar 1 UNL1 0.1329 25 C 9.7145 1.2274 -0.3526 C.ar 1 UNL1 0.2218 26 O -2.5167 -3.7245 0.2718 O.2 1 UNL1 -0.5286 27 O 3.3696 -1.7035 0.9959 O.2 1 UNL1 -0.5113 28 C 0.5293 -0.9898 -0.6975 C.3 1 UNL1 -0.3263 29 O -5.0323 2.4508 -2.3742 O.3 1 UNL1 -0.5577 30 O -7.4311 0.7790 -2.4186 O.3 1 UNL1 -0.5596 31 O -8.4765 0.6554 0.2750 O.3 1 UNL1 -0.5487 32 O -5.5975 -0.0148 3.2890 O.3 1 UNL1 -0.5401 33 O 10.7295 -0.8726 -0.1787 O.3 1 UNL1 -0.4888 34 O 10.9062 1.8048 -0.6292 O.3 1 UNL1 -0.4416 35 C -1.9386 -2.8546 -0.3368 C.2 1 UNL1 0.6243 36 C 3.4880 -0.6145 0.4889 C.2 1 UNL1 0.6070 37 O -3.1626 1.2405 -0.5264 O.3 1 UNL1 -0.4584 38 O 2.4267 0.1818 0.2035 O.3 1 UNL1 -0.4363 39 O -1.3194 -3.0986 -1.5250 O.3 1 UNL1 -0.3999 40 C -1.8240 -1.4511 0.0466 C.2 1 UNL1 -0.3214 41 C 4.7361 0.0591 0.1085 C.2 1 UNL1 -0.2957 42 C 5.9088 -0.4549 0.5085 C.2 1 UNL1 -0.0281 43 O -2.5924 0.2635 1.5032 O.2 1 UNL1 -0.3681 44 O -4.9230 0.5730 0.7267 O.3 1 UNL1 -0.4535 45 C -2.5484 -1.0225 1.1000 C.2 1 UNL1 0.2261 46 H -0.7093 1.6201 -0.9657 H 1 UNL1 0.1656 47 H -1.3095 -0.5084 -1.8012 H 1 UNL1 0.1583 48 H -0.1591 0.7712 1.9132 H 1 UNL1 0.1517 49 H -2.2667 2.1763 1.1158 H 1 UNL1 0.1377 50 H 0.6357 -2.0873 -0.6614 H 1 UNL1 0.1710 51 H 1.0652 -0.6680 -1.6094 H 1 UNL1 0.1601 52 H 1.2100 -1.0070 1.4063 H 1 UNL1 0.1509 53 H -3.1605 -1.6244 1.7744 H 1 UNL1 0.1827 54 H 0.3664 3.0842 1.0724 H 1 UNL1 0.1377 55 H 1.8409 2.2336 1.5596 H 1 UNL1 0.1565 56 H 1.4609 2.4105 -0.1494 H 1 UNL1 0.1572 57 H -4.5768 2.5624 0.2210 H 1 UNL1 0.1246 58 H -4.9159 0.4069 -2.0541 H 1 UNL1 0.1653 59 H -7.1626 2.3603 -1.1332 H 1 UNL1 0.1527 60 H -6.4871 1.7160 1.4936 H 1 UNL1 0.1491 61 H -7.0835 -0.6807 -0.4503 H 1 UNL1 0.1552 62 H 4.6367 0.9606 -0.4923 H 1 UNL1 0.1821 63 H -2.4332 -4.7357 -2.1447 H 1 UNL1 0.1383 64 H -0.8390 -4.4054 -2.9347 H 1 UNL1 0.1425 65 H -0.9098 -5.1171 -1.2704 H 1 UNL1 0.1421 66 H -7.4563 -0.3525 2.6335 H 1 UNL1 0.1605 67 H -6.1729 -1.3725 1.8548 H 1 UNL1 0.1334 68 H 5.9343 -1.3819 1.1013 H 1 UNL1 0.1730 69 H 8.2248 -1.7740 0.3410 H 1 UNL1 0.1671 70 H 6.4797 2.1597 0.0278 H 1 UNL1 0.1625 71 H 8.7190 3.1279 -0.4772 H 1 UNL1 0.1790 @BOND 1 18 30 1 2 64 16 1 3 17 29 1 4 30 8 1 5 29 7 1 6 63 16 1 7 58 7 1 8 16 39 1 9 16 65 1 10 47 2 1 11 51 28 1 12 7 8 1 13 7 6 1 14 39 35 1 15 8 59 1 16 8 10 1 17 46 1 1 18 2 28 1 19 2 1 1 20 2 40 1 21 28 50 1 22 28 5 1 23 22 34 1 24 34 25 1 25 37 6 1 26 37 4 1 27 19 31 1 28 62 41 1 29 71 13 1 30 61 10 1 31 25 13 ar 32 25 24 ar 33 35 40 1 34 35 26 2 35 13 12 ar 36 6 57 1 37 6 44 1 38 33 24 1 39 33 21 1 40 56 15 1 41 1 4 1 42 1 3 1 43 10 31 1 44 10 9 1 45 24 11 ar 46 12 70 1 47 12 23 ar 48 40 45 2 49 41 36 1 50 41 42 2 51 11 23 ar 52 11 69 1 53 38 36 1 54 38 5 1 55 23 42 1 56 36 27 2 57 42 68 1 58 4 49 1 59 4 43 1 60 5 3 1 61 5 52 1 62 44 9 1 63 15 3 1 64 15 54 1 65 15 55 1 66 3 48 1 67 9 60 1 68 9 14 1 69 45 43 1 70 45 53 1 71 67 14 1 72 14 66 1 73 14 32 1 74 20 32 1