@MOLECULE 2-(4-hydroxyphenyl)ethyl beta-d-xylopyranosyl-(1->3)-6-deoxy-4-o-[(2e)-3-phenyl-2-propenoyl]-alpha-l-mannopyranosyl-(1->6)-beta-d-glucopyranoside 94 98 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0088 -0.1090 1.2553 C.3 1 UNL1 0.0389 2 C -0.0943 0.0448 2.3207 C.3 1 UNL1 0.0451 3 C 2.2464 0.6800 1.7056 C.3 1 UNL1 0.0427 4 C -4.4360 4.1393 -1.3992 C.3 1 UNL1 0.0263 5 C 1.4309 -3.6669 0.5377 C.3 1 UNL1 0.0648 6 C -3.3758 5.2357 -1.1978 C.3 1 UNL1 0.0684 7 C 0.7322 -2.2989 0.3551 C.3 1 UNL1 0.2611 8 C -0.3116 1.5372 2.6573 C.3 1 UNL1 0.2869 9 C -3.8019 2.7497 -1.1755 C.3 1 UNL1 0.2610 10 C -2.5998 5.0361 0.1198 C.3 1 UNL1 0.0660 11 C -2.0988 3.5804 0.2351 C.3 1 UNL1 0.0780 12 C 0.5778 -4.8381 0.0303 C.3 1 UNL1 0.1073 13 C 1.8577 2.1665 1.8880 C.3 1 UNL1 0.1092 14 C -0.9282 -4.6659 0.3258 C.3 1 UNL1 0.0561 15 C -4.9272 -3.7186 0.3723 C.ar 1 UNL1 -0.2426 16 C -5.0706 -3.8562 -2.0684 C.ar 1 UNL1 -0.2883 17 C -5.2249 -2.3635 0.3008 C.ar 1 UNL1 -0.1027 18 C -5.3645 -2.4954 -2.1140 C.ar 1 UNL1 -0.0963 19 C 8.8895 0.7796 -1.0616 C.ar 1 UNL1 -0.1318 20 C 7.1533 0.1045 -2.6026 C.ar 1 UNL1 -0.1243 21 C 9.7963 0.8491 -2.1151 C.ar 1 UNL1 -0.1553 22 C 8.0639 0.1745 -3.6540 C.ar 1 UNL1 -0.1578 23 C 9.3845 0.5458 -3.4128 C.ar 1 UNL1 -0.1307 24 C -1.5491 3.2923 1.6358 C.3 1 UNL1 -0.0330 25 C -4.4902 0.5245 -0.7931 C.3 1 UNL1 -0.0064 26 C -5.7721 -0.2919 -0.9938 C.3 1 UNL1 -0.3112 27 C 3.0195 2.9911 2.4217 C.3 1 UNL1 -0.4651 28 H 0.6604 -1.4429 3.3488 H 1 UNL1 0.3379 29 H -5.4929 3.5816 -2.9737 H 1 UNL1 0.3352 30 H 3.2075 -2.9763 0.0276 H 1 UNL1 0.3282 31 H -4.6092 6.6549 -1.8022 H 1 UNL1 0.3380 32 H -1.6601 6.7587 -0.0767 H 1 UNL1 0.3377 33 H 0.5880 -6.7653 0.4606 H 1 UNL1 0.3255 34 H -2.5080 -5.6178 -0.4307 H 1 UNL1 0.3389 35 H -4.6219 -6.2600 -1.5307 H 1 UNL1 0.3388 36 C 7.5589 0.4095 -1.2995 C.ar 1 UNL1 -0.0474 37 C -4.8596 -4.4427 -0.8216 C.ar 1 UNL1 0.2678 38 C -5.4482 -1.7492 -0.9370 C.ar 1 UNL1 -0.0521 39 O 4.8398 0.1219 2.0428 O.2 1 UNL1 -0.4995 40 C -1.4112 -3.2321 0.0638 C.3 1 UNL1 -0.0826 41 O 0.2957 -0.5448 3.5407 O.3 1 UNL1 -0.5346 42 O -4.8232 4.2652 -2.7517 O.3 1 UNL1 -0.5592 43 O 2.5689 -3.6461 -0.3025 O.3 1 UNL1 -0.5408 44 O -4.0112 6.4881 -1.0401 O.3 1 UNL1 -0.5618 45 O -1.4257 5.8182 0.0961 O.3 1 UNL1 -0.5505 46 O 1.0331 -5.9507 0.7777 O.3 1 UNL1 -0.5444 47 O -1.5441 -5.5408 -0.5972 O.3 1 UNL1 -0.5815 48 O -4.5437 -5.7614 -0.6807 O.3 1 UNL1 -0.4995 49 C 4.4712 0.3783 0.9242 C.2 1 UNL1 0.6133 50 O 1.4218 -1.4684 1.2536 O.3 1 UNL1 -0.4213 51 O 3.1692 0.6378 0.6187 O.3 1 UNL1 -0.4325 52 O -0.9449 2.0160 1.4933 O.3 1 UNL1 -0.4573 53 O -4.8778 1.8540 -1.1514 O.3 1 UNL1 -0.4334 54 C 5.2989 0.4665 -0.2850 C.2 1 UNL1 -0.2936 55 C 6.6301 0.3373 -0.1760 C.2 1 UNL1 -0.0338 56 O -3.2155 2.7165 0.1156 O.3 1 UNL1 -0.4363 57 O 0.8638 2.2482 2.9020 O.3 1 UNL1 -0.4209 58 O -0.6168 -2.3272 0.7976 O.3 1 UNL1 -0.4415 59 H 0.6576 0.2061 0.2497 H 1 UNL1 0.1525 60 H -1.0472 -0.4346 1.9923 H 1 UNL1 0.1649 61 H 2.6829 0.2443 2.6357 H 1 UNL1 0.1893 62 H -5.3230 4.2916 -0.7453 H 1 UNL1 0.1607 63 H 1.7483 -3.8346 1.5941 H 1 UNL1 0.1683 64 H -2.6909 5.3002 -2.0750 H 1 UNL1 0.1535 65 H 0.7772 -1.9047 -0.6805 H 1 UNL1 0.1282 66 H -0.9007 1.7048 3.5829 H 1 UNL1 0.1512 67 H -3.0616 2.4557 -1.9474 H 1 UNL1 0.1238 68 H -3.2198 5.3417 0.9920 H 1 UNL1 0.1511 69 H -1.3407 3.3436 -0.5453 H 1 UNL1 0.1525 70 H 0.7598 -5.0283 -1.0542 H 1 UNL1 0.1593 71 H 1.4446 2.5919 0.9466 H 1 UNL1 0.1390 72 H -1.1631 -4.9967 1.3622 H 1 UNL1 0.1466 73 H 4.7774 0.6474 -1.2222 H 1 UNL1 0.1828 74 H 7.0928 0.1695 0.8093 H 1 UNL1 0.1758 75 H -0.7899 4.0419 1.9316 H 1 UNL1 0.1555 76 H -2.3530 3.2315 2.3908 H 1 UNL1 0.1351 77 H -1.4033 -2.9852 -1.0123 H 1 UNL1 0.1359 78 H -2.4258 -3.0486 0.4679 H 1 UNL1 0.1563 79 H -4.7670 -4.2189 1.3244 H 1 UNL1 0.1778 80 H -5.0081 -4.4392 -2.9812 H 1 UNL1 0.1633 81 H -5.2870 -1.7736 1.2161 H 1 UNL1 0.1624 82 H -5.5328 -2.0139 -3.0775 H 1 UNL1 0.1554 83 H -4.1478 0.5212 0.2578 H 1 UNL1 0.1484 84 H -3.6718 0.1871 -1.4518 H 1 UNL1 0.1234 85 H 3.7990 3.1111 1.6610 H 1 UNL1 0.1550 86 H 2.6825 3.9895 2.7294 H 1 UNL1 0.1620 87 H 3.4754 2.5203 3.3038 H 1 UNL1 0.1696 88 H -6.5231 -0.0140 -0.2251 H 1 UNL1 0.1646 89 H -6.2451 -0.0107 -1.9580 H 1 UNL1 0.1625 90 H 9.2174 1.0158 -0.0497 H 1 UNL1 0.1561 91 H 6.1250 -0.1989 -2.7984 H 1 UNL1 0.1573 92 H 10.8291 1.1372 -1.9270 H 1 UNL1 0.1532 93 H 7.7422 -0.0630 -4.6668 H 1 UNL1 0.1523 94 H 10.0956 0.5960 -4.2354 H 1 UNL1 0.1512 @BOND 1 93 22 1 2 94 23 1 3 22 23 ar 4 22 20 ar 5 23 21 ar 6 82 18 1 7 80 16 1 8 29 42 1 9 91 20 1 10 42 4 1 11 20 36 ar 12 21 92 1 13 21 19 ar 14 18 16 ar 15 18 38 ar 16 64 6 1 17 16 37 ar 18 89 26 1 19 67 9 1 20 31 44 1 21 35 48 1 22 84 25 1 23 4 6 1 24 4 9 1 25 4 62 1 26 36 19 ar 27 36 55 1 28 73 54 1 29 6 44 1 30 6 10 1 31 9 53 1 32 9 56 1 33 53 25 1 34 19 90 1 35 70 12 1 36 77 40 1 37 26 38 1 38 26 25 1 39 26 88 1 40 38 17 ar 41 37 48 1 42 37 15 ar 43 25 83 1 44 65 7 1 45 47 34 1 46 47 14 1 47 69 11 1 48 43 30 1 49 43 5 1 50 54 55 2 51 54 49 1 52 55 74 1 53 32 45 1 54 12 14 1 55 12 5 1 56 12 46 1 57 40 14 1 58 40 78 1 59 40 58 1 60 45 10 1 61 56 11 1 62 10 11 1 63 10 68 1 64 11 24 1 65 59 1 1 66 17 15 ar 67 17 81 1 68 14 72 1 69 7 5 1 70 7 58 1 71 7 50 1 72 15 79 1 73 33 46 1 74 5 63 1 75 51 49 1 76 51 3 1 77 49 39 2 78 71 13 1 79 50 1 1 80 1 3 1 81 1 2 1 82 52 24 1 83 52 8 1 84 24 75 1 85 24 76 1 86 85 27 1 87 3 13 1 88 3 61 1 89 13 27 1 90 13 57 1 91 60 2 1 92 2 8 1 93 2 41 1 94 27 86 1 95 27 87 1 96 8 57 1 97 8 66 1 98 28 41 1