@MOLECULE 2-(3,4-dihydroxyphenyl)-2-hydroxyethyl 6-o-(6-deoxyhexopyranosyl)-4-o-[3-(3,4-dihydroxyphenyl)acryloyl]hexopyranoside 47 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.7477 0.9571 1.1086 O.2 1 UNL1 -0.1808 2 O -0.2165 -1.6468 3.0702 O.2 1 UNL1 -0.1335 3 O 2.9705 -1.4928 2.1889 O.2 2 UNL2 0.0266 4 O -2.0649 -0.9405 0.0431 O.2 1 UNL1 -0.4784 5 O 2.2730 -0.1750 -0.1757 O.3 1 UNL1 -0.3110 6 O -1.7413 1.4103 -1.6318 O.2 1 UNL1 -0.2579 7 O 1.0551 1.0838 -2.4419 O.2 1 UNL1 -0.2847 8 O 1.1728 -2.8898 -0.4558 O.2 2 UNL2 -0.2456 9 O 3.7193 -4.2606 -0.5445 O.2 2 UNL2 -0.2478 10 O 5.6854 -2.2544 -0.0337 O.2 2 UNL2 -0.3686 11 O 1.7642 3.3713 0.1377 O.2 1 UNL1 -0.2817 12 O -2.8435 -1.8478 -2.3275 O.2 3 UNL3 -0.1840 13 O 5.9756 4.7283 1.6423 O.3 1 UNL1 -0.2052 14 O 7.2926 0.7657 -2.9593 O.3 1 UNL1 -0.1873 15 O -10.5740 0.2925 -0.6007 O.2 3 UNL3 -0.3022 16 O -10.0251 1.6739 1.8369 O.2 3 UNL3 -0.3389 17 C -0.1554 -0.0890 1.1259 C.2 1 UNL1 -0.3393 18 C -1.1407 -0.1623 0.0863 C.2 1 UNL1 0.4500 19 C -0.8809 0.8271 -1.0457 C.2 1 UNL1 0.2652 20 C 0.5983 1.0091 -1.3413 C.2 1 UNL1 0.3087 21 C 1.4812 1.0283 -0.0900 C.3 1 UNL1 0.0890 22 C 2.0098 -1.9220 1.5485 C.3 2 UNL2 0.0594 23 C 2.0995 -2.7002 0.2797 C.2 2 UNL2 0.2197 24 C -0.0927 -0.9698 2.1517 C.1 1 UNL1 0.6068 25 C 3.5025 -3.2188 -0.0004 C.2 2 UNL2 0.2311 26 C 4.6234 -2.3265 0.5253 C.2 2 UNL2 0.4214 27 C 4.3290 -1.6392 1.7798 C.2 2 UNL2 -0.6798 28 C 5.2673 -1.1201 2.5754 C.2 2 UNL2 0.5883 29 C 3.4980 -0.2637 -0.4578 C.3 1 UNL1 0.2721 30 C -3.6831 -1.4263 -1.6639 C.1 3 UNL3 0.6049 31 C 2.3160 2.3145 0.0308 C.2 1 UNL1 0.3595 32 C 3.8046 2.1535 -0.0133 C.3 1 UNL1 0.1009 33 C -4.6946 -0.9604 -0.9217 C.2 3 UNL3 -0.5338 34 C 4.5704 3.0309 0.5743 C.1 1 UNL1 -0.4240 35 C 4.2916 0.9546 -0.7108 C.3 1 UNL1 -0.0359 36 C -5.9740 -0.6610 -1.4253 C.2 3 UNL3 0.2081 37 C 5.3042 3.9270 1.1390 C.1 1 UNL1 0.5174 38 C 5.3375 0.9178 -1.4892 C.1 1 UNL1 -0.3461 39 C 6.3645 0.8292 -2.2665 C.1 1 UNL1 0.5007 40 C -7.0020 -0.1953 -0.6416 C.2 3 UNL3 -0.2691 41 C -8.2771 0.1025 -1.1817 C.3 3 UNL3 0.0732 42 C -7.0207 0.1479 0.7305 C.2 3 UNL3 -0.0212 43 C -9.4327 0.4667 -0.3008 C.2 3 UNL3 0.2329 44 C -7.8695 0.6423 1.4784 C.2 3 UNL3 -0.2791 45 C -9.1933 1.0686 1.2441 C.2 3 UNL3 0.3893 46 H -4.5049 -0.7825 0.1534 H 3 UNL3 0.2521 47 H -6.1709 -0.8152 -2.4997 H 3 UNL3 0.1592 @BOND 1 14 39 1 2 47 36 1 3 7 20 2 4 12 30 2 5 39 38 3 6 30 33 2 7 6 19 2 8 38 35 1 9 36 33 1 10 36 40 2 11 20 19 1 12 20 21 1 13 41 40 1 14 41 43 1 15 19 18 1 16 33 46 1 17 35 29 1 18 35 32 1 19 40 42 1 20 15 43 2 21 9 25 2 22 29 5 1 23 8 23 2 24 43 45 1 25 5 21 1 26 21 31 1 27 21 1 1 28 10 26 2 29 32 31 1 30 32 34 1 31 25 23 1 32 25 26 1 33 31 11 2 34 4 18 2 35 18 17 1 36 23 22 1 37 26 27 1 38 34 37 3 39 42 44 2 40 1 17 1 41 17 24 2 42 37 13 1 43 45 44 1 44 45 16 2 45 22 3 1 46 27 3 1 47 27 28 2 48 24 2 2