@MOLECULE 2-(3,4-dihydroxyphenyl)ethyl 2-o-(6-deoxy-alpha-l-mannopyranosyl)-4-o-[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-d-glucopyranoside 80 83 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.4296 1.0033 -0.8283 O.3 1 UNL111 -0.4257 2 O 0.9117 -1.3133 1.0724 O.3 1 UNL111 -0.4423 3 O 3.4778 0.8654 0.2285 O.3 1 UNL111 -0.4680 4 O 1.5695 -2.5709 -0.7520 O.3 1 UNL111 -0.4505 5 O -2.4397 -1.0103 0.0967 O.3 1 UNL111 -0.4428 6 O -0.8497 -0.3583 -2.4861 O.3 1 UNL111 -0.5846 7 O 4.2817 3.0737 -1.4718 O.3 1 UNL111 -0.5720 8 O 2.9398 4.9071 0.0344 O.3 1 UNL111 -0.5552 9 O 2.6816 3.4845 2.5555 O.3 1 UNL111 -0.5544 10 O 0.0546 -3.3497 2.6924 O.3 1 UNL111 -0.5401 11 O -3.3134 -1.3003 -1.9583 O.2 1 UNL111 -0.5441 12 O 6.0587 0.9917 -1.5703 O.3 1 UNL111 -0.4485 13 O 7.1067 0.7854 0.8122 O.3 1 UNL111 -0.4315 14 O -10.0537 1.9342 -1.0941 O.3 1 UNL111 -0.4175 15 O -10.7542 1.1383 1.2949 O.3 1 UNL111 -0.4137 16 C 1.0463 -0.3274 -1.1515 C.3 1 UNL111 0.0397 17 C -0.4916 -0.2623 -1.1247 C.3 1 UNL111 0.1112 18 C -1.1283 -1.4111 -0.3253 C.3 1 UNL111 0.0203 19 C 1.6341 -1.3141 -0.1245 C.3 1 UNL111 0.2601 20 C -0.4489 -1.6730 1.0297 C.3 1 UNL111 0.0545 21 C 2.8030 1.2666 -0.9324 C.3 1 UNL111 0.2530 22 C 2.9452 2.7895 -1.1366 C.3 1 UNL111 0.0501 23 C 2.5634 3.5553 0.1414 C.3 1 UNL111 0.0503 24 C 3.2583 2.9557 1.3791 C.3 1 UNL111 0.0494 25 C 2.9899 1.4374 1.4443 C.3 1 UNL111 0.1295 26 C -0.5510 -3.1549 1.4309 C.3 1 UNL111 -0.0441 27 C 3.7985 0.7643 2.5404 C.3 1 UNL111 -0.4645 28 C 2.5266 -3.5177 -0.3084 C.3 1 UNL111 -0.0085 29 C -3.4656 -1.0289 -0.7876 C.2 1 UNL111 0.6376 30 C 3.8215 -3.3784 -1.1232 C.3 1 UNL111 -0.3291 31 C 4.7182 -2.2973 -0.6047 C.ar 1 UNL111 0.0250 32 C -4.7111 -0.6640 -0.1102 C.2 1 UNL111 -0.3036 33 C 4.9989 -1.1799 -1.4043 C.ar 1 UNL111 -0.2812 34 C 5.2763 -2.4005 0.6668 C.ar 1 UNL111 -0.1787 35 C -5.8362 -0.5018 -0.8239 C.2 1 UNL111 -0.0088 36 C 5.7898 -0.1581 -0.8952 C.ar 1 UNL111 0.2194 37 C 6.0954 -1.3872 1.1725 C.ar 1 UNL111 -0.2311 38 C 6.3463 -0.2618 0.3985 C.ar 1 UNL111 0.1881 39 C -7.1119 -0.1046 -0.2375 C.ar 1 UNL111 -0.0516 40 C -7.9653 0.7223 -0.9903 C.ar 1 UNL111 -0.2413 41 C -7.4902 -0.5245 1.0351 C.ar 1 UNL111 -0.1130 42 C -9.1744 1.1281 -0.4495 C.ar 1 UNL111 0.1887 43 C -8.7146 -0.1274 1.5809 C.ar 1 UNL111 -0.2667 44 C -9.5547 0.6994 0.8470 C.ar 1 UNL111 0.2133 45 H 1.3969 -0.5767 -2.1840 H 1 UNL111 0.1717 46 H -0.8421 0.7316 -0.7492 H 1 UNL111 0.1666 47 H -1.2044 -2.3285 -0.9527 H 1 UNL111 0.1656 48 H 2.6634 -1.0621 0.2313 H 1 UNL111 0.1855 49 H -0.8857 -1.0157 1.8271 H 1 UNL111 0.1764 50 H 3.2948 0.6756 -1.7344 H 1 UNL111 0.1383 51 H 2.3689 3.1531 -2.0177 H 1 UNL111 0.1721 52 H 1.4573 3.5958 0.2800 H 1 UNL111 0.1684 53 H 4.3439 3.1893 1.3927 H 1 UNL111 0.1379 54 H 1.9013 1.2201 1.5394 H 1 UNL111 0.1575 55 H -0.0532 -3.8188 0.7010 H 1 UNL111 0.1335 56 H -1.5979 -3.4731 1.5821 H 1 UNL111 0.1449 57 H 4.8766 0.8622 2.3633 H 1 UNL111 0.1548 58 H 3.5699 -0.3059 2.6047 H 1 UNL111 0.1532 59 H 3.5705 1.2250 3.5130 H 1 UNL111 0.1722 60 H -1.7670 -0.7015 -2.5863 H 1 UNL111 0.3550 61 H 4.9186 2.4997 -0.9770 H 1 UNL111 0.3546 62 H 3.8078 4.9753 -0.4304 H 1 UNL111 0.3385 63 H 2.0197 -4.4787 -0.5259 H 1 UNL111 0.1393 64 H 2.6945 -3.4326 0.7780 H 1 UNL111 0.1303 65 H 2.5718 4.4568 2.4569 H 1 UNL111 0.3328 66 H 0.8859 -2.8263 2.7350 H 1 UNL111 0.3248 67 H 3.5507 -3.2015 -2.1867 H 1 UNL111 0.1688 68 H 4.3629 -4.3480 -1.1214 H 1 UNL111 0.1588 69 H -4.6517 -0.5144 0.9682 H 1 UNL111 0.1914 70 H 4.5954 -1.1162 -2.4110 H 1 UNL111 0.1639 71 H 5.0774 -3.2766 1.2802 H 1 UNL111 0.1550 72 H -5.8374 -0.6498 -1.9143 H 1 UNL111 0.1738 73 H 6.5255 -1.4819 2.1657 H 1 UNL111 0.1598 74 H -7.6700 1.0465 -1.9857 H 1 UNL111 0.1684 75 H -6.8357 -1.1755 1.6150 H 1 UNL111 0.1613 76 H 5.7182 0.9620 -2.5014 H 1 UNL111 0.3278 77 H 7.4896 0.6206 1.7099 H 1 UNL111 0.3171 78 H -9.0008 -0.4651 2.5733 H 1 UNL111 0.1650 79 H -9.7143 2.1973 -1.9880 H 1 UNL111 0.3188 80 H -10.9431 0.8064 2.2109 H 1 UNL111 0.3192 @BOND 1 60 6 1 2 76 12 1 3 6 17 1 4 70 33 1 5 67 30 1 6 45 16 1 7 51 22 1 8 79 14 1 9 74 40 1 10 11 29 2 11 72 35 1 12 50 21 1 13 12 36 1 14 7 22 1 15 7 61 1 16 33 36 ar 17 33 31 ar 18 16 17 1 19 16 1 1 20 16 19 1 21 22 21 1 22 22 23 1 23 17 46 1 24 17 18 1 25 30 68 1 26 30 31 1 27 30 28 1 28 14 42 1 29 40 42 ar 30 40 39 ar 31 47 18 1 32 21 1 1 33 21 3 1 34 36 38 ar 35 35 39 1 36 35 32 2 37 29 32 1 38 29 5 1 39 4 28 1 40 4 19 1 41 31 34 ar 42 63 28 1 43 42 44 ar 44 62 8 1 45 18 5 1 46 18 20 1 47 28 64 1 48 39 41 ar 49 19 48 1 50 19 2 1 51 32 69 1 52 8 23 1 53 23 52 1 54 23 24 1 55 3 25 1 56 38 13 1 57 38 37 ar 58 34 37 ar 59 34 71 1 60 55 26 1 61 13 77 1 62 44 15 1 63 44 43 ar 64 20 2 1 65 20 26 1 66 20 49 1 67 41 43 ar 68 41 75 1 69 37 73 1 70 15 80 1 71 24 53 1 72 24 25 1 73 24 9 1 74 26 56 1 75 26 10 1 76 25 54 1 77 25 27 1 78 43 78 1 79 57 27 1 80 65 9 1 81 27 58 1 82 27 59 1 83 10 66 1