@MOLECULE (1s,3s,4s,5s)-3-{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3472 -0.0711 -0.2486 O.3 1 UNL11111 -0.4889 2 O 1.1273 -0.2567 -1.1369 O.3 1 UNL11111 -0.4518 3 O -2.4026 -2.7759 -0.1673 O.3 1 UNL11111 -0.5507 4 O 0.0045 -1.4209 -3.3584 O.3 1 UNL11111 -0.5399 5 O -0.8371 -3.7576 2.1355 O.3 1 UNL11111 -0.5498 6 O -0.2404 -4.9732 0.3666 O.2 1 UNL11111 -0.4918 7 O 1.2326 1.9225 -0.6003 O.2 1 UNL11111 -0.4961 8 O -2.7449 1.0206 1.6760 O.2 1 UNL11111 -0.4808 9 O 7.9341 -1.4105 0.8842 O.3 1 UNL11111 -0.3421 10 O 8.4778 3.2192 -0.1740 O.3 1 UNL11111 -0.2917 11 O 9.5898 0.6448 0.4668 O.3 1 UNL11111 -0.4520 12 O -9.8808 3.0406 1.0390 O.3 1 UNL11111 -0.4422 13 O -10.9266 1.1435 -0.6132 O.3 1 UNL11111 -0.4845 14 C -1.0130 -2.6592 0.0342 C.3 1 UNL11111 0.2673 15 C -0.9499 -0.1309 0.0608 C.3 1 UNL11111 0.1063 16 C -0.2815 -0.1472 -1.3298 C.3 1 UNL11111 0.0374 17 C -0.6762 -1.4068 0.8524 C.3 1 UNL11111 -0.3789 18 C -0.6548 -1.4211 -2.1189 C.3 1 UNL11111 0.1537 19 C -0.3057 -2.6832 -1.3252 C.3 1 UNL11111 -0.3798 20 C -0.6571 -3.9367 0.8050 C.2 1 UNL11111 0.6040 21 C 1.8014 0.8751 -0.7728 C.2 1 UNL11111 0.6108 22 C -3.1687 0.5632 0.6481 C.2 1 UNL11111 0.6221 23 C 3.2248 0.5666 -0.6316 C.2 1 UNL11111 -0.3047 24 C -4.5408 0.5430 0.1395 C.2 1 UNL11111 -0.3080 25 C 4.0595 1.4753 -0.1049 C.2 1 UNL11111 -0.0056 26 C -5.5458 0.9823 0.9127 C.2 1 UNL11111 -0.0065 27 C 5.4920 1.2358 0.0641 C.ar 1 UNL11111 0.0118 28 C -6.9432 0.9880 0.4902 C.ar 1 UNL11111 -0.0503 29 C 6.3753 2.2981 -0.1052 C.ar 1 UNL11111 -0.2471 30 C 5.9637 -0.0413 0.3931 C.ar 1 UNL11111 -0.2812 31 C -7.7800 2.0116 0.9589 C.ar 1 UNL11111 -0.1857 32 C -7.4473 -0.0073 -0.3495 C.ar 1 UNL11111 -0.1217 33 C 7.3313 -0.2388 0.5344 C.ar 1 UNL11111 0.1678 34 C 7.7581 2.0923 0.0308 C.ar 1 UNL11111 0.2099 35 C 8.2438 0.8171 0.3459 C.ar 1 UNL11111 0.0592 36 C -9.1120 2.0305 0.5650 C.ar 1 UNL11111 0.1979 37 C -8.7873 0.0028 -0.7416 C.ar 1 UNL11111 -0.2420 38 C -9.6110 1.0227 -0.2873 C.ar 1 UNL11111 0.1579 39 C 7.1367 -2.5855 0.8116 C.3 1 UNL11111 -0.1841 40 C 9.8947 3.1331 -0.0602 C.3 1 UNL11111 -0.1912 41 H -0.6506 0.7796 0.6353 H 1 UNL11111 0.1734 42 H -0.5131 0.7738 -1.9087 H 1 UNL11111 0.1664 43 H -1.2685 -1.4021 1.7963 H 1 UNL11111 0.1948 44 H 0.3846 -1.4273 1.1739 H 1 UNL11111 0.1773 45 H -1.7330 -1.3975 -2.4099 H 1 UNL11111 0.1632 46 H -0.6184 -3.5835 -1.8986 H 1 UNL11111 0.1888 47 H 0.7892 -2.7778 -1.1987 H 1 UNL11111 0.1679 48 H -2.7925 -1.8778 -0.2741 H 1 UNL11111 0.3473 49 H 0.9752 -1.3516 -3.2348 H 1 UNL11111 0.3237 50 H -0.6743 -4.5726 2.6721 H 1 UNL11111 0.3534 51 H 3.5458 -0.4152 -0.9779 H 1 UNL11111 0.1854 52 H -4.6792 0.1695 -0.8751 H 1 UNL11111 0.1888 53 H 3.6972 2.4623 0.2183 H 1 UNL11111 0.1773 54 H -5.3516 1.3744 1.9224 H 1 UNL11111 0.1748 55 H 6.0178 3.2974 -0.3529 H 1 UNL11111 0.1845 56 H 5.2624 -0.8552 0.5490 H 1 UNL11111 0.1733 57 H -7.4049 2.7931 1.6198 H 1 UNL11111 0.1837 58 H -6.7967 -0.8102 -0.6975 H 1 UNL11111 0.1644 59 H -9.1733 -0.7771 -1.3924 H 1 UNL11111 0.1645 60 H 9.8005 -0.3088 0.6501 H 1 UNL11111 0.3381 61 H -10.8179 2.9581 0.7142 H 1 UNL11111 0.3429 62 H 6.3519 -2.5647 1.5750 H 1 UNL11111 0.1374 63 H 7.8693 -3.3737 1.0344 H 1 UNL11111 0.1539 64 H 6.7198 -2.7179 -0.1918 H 1 UNL11111 0.1381 65 H 10.3045 2.4530 -0.8144 H 1 UNL11111 0.1456 66 H 10.1885 2.8245 0.9490 H 1 UNL11111 0.1468 67 H 10.2008 4.1685 -0.2577 H 1 UNL11111 0.1458 68 H -11.2457 0.3772 -1.1500 H 1 UNL11111 0.3418 @BOND 1 1 15 1 2 1 22 1 3 2 16 1 4 2 21 1 5 3 14 1 6 3 48 1 7 4 18 1 8 4 49 1 9 5 20 1 10 5 50 1 11 6 20 2 12 7 21 2 13 8 22 2 14 9 33 1 15 9 39 1 16 10 34 1 17 10 40 1 18 11 35 1 19 11 60 1 20 12 36 1 21 12 61 1 22 13 38 1 23 13 68 1 24 14 17 1 25 14 19 1 26 14 20 1 27 15 16 1 28 15 17 1 29 15 41 1 30 16 18 1 31 16 42 1 32 17 43 1 33 17 44 1 34 18 19 1 35 18 45 1 36 19 46 1 37 19 47 1 38 21 23 1 39 22 24 1 40 23 25 2 41 23 51 1 42 24 26 2 43 24 52 1 44 25 27 1 45 25 53 1 46 26 28 1 47 26 54 1 48 27 29 ar 49 27 30 ar 50 28 31 ar 51 28 32 ar 52 29 34 ar 53 29 55 1 54 30 33 ar 55 30 56 1 56 31 36 ar 57 31 57 1 58 32 37 ar 59 32 58 1 60 33 35 ar 61 34 35 ar 62 36 38 ar 63 37 38 ar 64 37 59 1 65 39 62 1 66 39 63 1 67 39 64 1 68 40 65 1 69 40 66 1 70 40 67 1