@MOLECULE (2r)-3-(3,4-dihydroxyphenyl)-2-({(2e)-3-[3-(beta-d-glucopyranosyloxy)-4-hydroxyphenyl]-2-propenoyl}oxy)propanoic acid 63 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.6506 -0.6659 -0.2927 C.3 1 UNL1 0.2496 2 C -6.1449 -0.9597 -0.5503 C.3 1 UNL1 0.0327 3 C -6.6498 -0.0510 -1.6825 C.3 1 UNL1 0.0703 4 C -6.3240 1.4230 -1.3669 C.3 1 UNL1 0.0681 5 C -4.8253 1.5870 -1.0410 C.3 1 UNL1 0.0491 6 C 4.7206 1.7805 0.4590 C.3 1 UNL1 0.0722 7 C -2.0784 -0.5707 0.8942 C.ar 1 UNL1 -0.1970 8 C 6.6246 -0.2528 -1.3644 C.ar 1 UNL1 -0.2186 9 C 5.4249 -2.5602 -0.2782 C.ar 1 UNL1 -0.2290 10 C -1.5710 -2.4419 2.9201 C.ar 1 UNL1 -0.2784 11 C 5.4570 -1.3683 0.4474 C.ar 1 UNL1 -0.1575 12 C -0.5479 -1.6101 2.4585 C.ar 1 UNL1 -0.0903 13 C 6.0444 1.0459 0.6997 C.3 1 UNL1 -0.2954 14 C -4.5337 2.9769 -0.4568 C.3 1 UNL1 -0.0140 15 H -5.9761 -2.9164 -0.3585 H 1 UNL1 0.3401 16 H -8.3609 -1.0230 -1.8433 H 1 UNL1 0.3402 17 H -7.4385 2.0604 -2.8623 H 1 UNL1 0.3386 18 H 7.0704 -2.3060 -3.7682 H 1 UNL1 0.3419 19 H -3.6264 -3.7592 3.4444 H 1 UNL1 0.3249 20 H 5.6316 -4.4787 -1.8939 H 1 UNL1 0.3373 21 H -2.6612 2.6325 0.0696 H 1 UNL1 0.3160 22 C -3.0964 -1.3933 1.3403 C.ar 1 UNL1 0.1446 23 C 6.5919 -1.4375 -2.0927 C.ar 1 UNL1 0.2114 24 C -2.8375 -2.3446 2.3567 C.ar 1 UNL1 0.2233 25 C 5.9906 -2.5875 -1.5452 C.ar 1 UNL1 0.1293 26 C 6.0509 -0.2265 -0.0897 C.ar 1 UNL1 0.0151 27 C -0.7871 -0.6850 1.4434 C.ar 1 UNL1 -0.0653 28 O 3.9963 3.5242 2.0398 O.2 1 UNL1 -0.4655 29 O 2.2118 1.8365 -0.3449 O.2 1 UNL1 -0.4994 30 O -6.2762 -2.2744 -1.0428 O.3 1 UNL1 -0.5533 31 O -8.0595 -0.0925 -1.7393 O.3 1 UNL1 -0.5598 32 O -6.5268 2.2086 -2.5200 O.3 1 UNL1 -0.5457 33 O 5.6893 3.9065 0.6368 O.3 1 UNL1 -0.5725 34 O 7.1557 -1.4196 -3.3257 O.3 1 UNL1 -0.4493 35 O -3.8791 -3.1319 2.7194 O.3 1 UNL1 -0.4337 36 O 6.0038 -3.6884 -2.3513 O.3 1 UNL1 -0.4914 37 O -3.1525 3.2416 -0.5205 O.3 1 UNL1 -0.5274 38 C 4.7075 3.1252 1.1626 C.2 1 UNL1 0.5917 39 C 2.4588 1.0842 0.5641 C.2 1 UNL1 0.6117 40 O -4.3901 -1.3721 0.9054 O.3 1 UNL1 -0.3157 41 O 3.7257 0.9683 1.0691 O.3 1 UNL1 -0.4092 42 H 5.7237 4.8167 1.0201 H 1 UNL1 0.3592 43 C 1.5459 0.1718 1.2567 C.2 1 UNL1 -0.2908 44 C 0.2514 0.1768 0.8984 C.2 1 UNL1 -0.0164 45 O -4.4712 0.7039 0.0129 O.3 1 UNL1 -0.4592 46 H -3.9691 -0.9804 -1.1075 H 1 UNL1 0.1363 47 H -6.7514 -0.8469 0.3766 H 1 UNL1 0.1644 48 H -6.2500 -0.3665 -2.6731 H 1 UNL1 0.1531 49 H -6.9810 1.8044 -0.5533 H 1 UNL1 0.1509 50 H -4.1884 1.3862 -1.9313 H 1 UNL1 0.1562 51 H 4.5087 1.9131 -0.6343 H 1 UNL1 0.1908 52 H 1.9745 -0.4656 2.0242 H 1 UNL1 0.1807 53 H -0.0864 0.8759 0.1141 H 1 UNL1 0.1736 54 H 6.8935 1.7073 0.4165 H 1 UNL1 0.1800 55 H 6.1774 0.8378 1.7834 H 1 UNL1 0.1698 56 H -2.2695 0.1779 0.1228 H 1 UNL1 0.1837 57 H 7.0904 0.6304 -1.7982 H 1 UNL1 0.1819 58 H 4.9606 -3.4463 0.1434 H 1 UNL1 0.1574 59 H -1.3731 -3.1598 3.7112 H 1 UNL1 0.1642 60 H 5.0029 -1.3275 1.4371 H 1 UNL1 0.1645 61 H 0.4446 -1.6948 2.9017 H 1 UNL1 0.1605 62 H -4.9809 3.7713 -1.0887 H 1 UNL1 0.1657 63 H -4.8881 3.0676 0.5846 H 1 UNL1 0.1334 @BOND 1 18 34 1 2 34 23 1 3 17 32 1 4 48 3 1 5 32 4 1 6 36 20 1 7 36 25 1 8 23 25 ar 9 23 8 ar 10 50 5 1 11 16 31 1 12 57 8 1 13 31 3 1 14 3 4 1 15 3 2 1 16 25 9 ar 17 4 5 1 18 4 49 1 19 8 26 ar 20 46 1 1 21 62 14 1 22 30 2 1 23 30 15 1 24 5 14 1 25 5 45 1 26 51 6 1 27 2 1 1 28 2 47 1 29 37 14 1 30 37 21 1 31 14 63 1 32 29 39 2 33 1 45 1 34 1 40 1 35 9 58 1 36 9 11 ar 37 26 11 ar 38 26 13 1 39 53 44 1 40 56 7 1 41 54 13 1 42 11 60 1 43 6 13 1 44 6 41 1 45 6 38 1 46 39 41 1 47 39 43 1 48 33 42 1 49 33 38 1 50 13 55 1 51 7 22 ar 52 7 27 ar 53 44 43 2 54 44 27 1 55 40 22 1 56 38 28 2 57 43 52 1 58 22 24 ar 59 27 12 ar 60 24 35 1 61 24 10 ar 62 12 61 1 63 12 10 ar 64 35 19 1 65 10 59 1