@MOLECULE (3r,5r)-3,5-bis{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-[2-methoxy(oxo)acetoxy]cyclohexanecarboxylic acid 69 71 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.9249 3.5283 0.1444 C.3 1 UNL1 0.2346 2 C 0.8262 1.7283 0.3061 C.3 1 UNL1 0.1004 3 C -0.7117 2.0796 2.2308 C.3 1 UNL1 0.0904 4 C 0.7635 1.8641 1.8432 C.3 1 UNL1 0.0635 5 C 6.6628 -2.2412 -0.9288 C.ar 1 UNL1 -0.1927 6 C -3.9682 -4.2910 1.0175 C.ar 1 UNL1 -0.2137 7 C 7.0016 -0.2486 0.4193 C.ar 1 UNL1 -0.1329 8 C -4.5578 -2.4285 -0.4232 C.ar 1 UNL1 -0.1062 9 C 8.3867 -0.3856 0.3084 C.ar 1 UNL1 -0.2371 10 C -5.5480 -3.1908 -1.0410 C.ar 1 UNL1 -0.2187 11 C -4.1711 1.1430 -3.6550 C.3 1 UNL1 -0.1802 12 H 0.7285 0.0370 2.6071 H 1 UNL1 0.3580 13 H 9.4910 -3.4264 -1.8126 H 1 UNL1 0.3421 14 H -4.6064 -6.6973 1.3984 H 1 UNL1 0.3403 15 H 10.7830 -0.9612 -0.2165 H 1 UNL1 0.3401 16 H -6.7787 -6.1345 -0.8889 H 1 UNL1 0.3440 17 C 6.1455 -1.1647 -0.1948 C.ar 1 UNL1 -0.0320 18 C -3.7720 -2.9628 0.6011 C.ar 1 UNL1 -0.0569 19 C 8.0402 -2.3746 -1.0512 C.ar 1 UNL1 0.2008 20 C -4.9561 -5.0449 0.4084 C.ar 1 UNL1 0.1260 21 C 8.8981 -1.4452 -0.4274 C.ar 1 UNL1 0.1477 22 C -5.7513 -4.5030 -0.6238 C.ar 1 UNL1 0.2254 23 O -0.7462 5.9580 0.3166 O.2 1 UNL1 -0.4898 24 O -3.6768 3.7790 -0.0316 O.2 1 UNL1 -0.4346 25 O 1.8298 -0.7221 0.0243 O.2 1 UNL1 -0.5076 26 O -0.9015 -0.6013 2.8424 O.2 1 UNL1 -0.5426 27 O -4.3740 0.8681 -1.0011 O.2 1 UNL1 -0.4600 28 C 0.4663 3.0785 -0.3237 C.3 1 UNL1 -0.3392 29 C -1.1847 3.4195 1.6517 C.3 1 UNL1 -0.3549 30 O 1.3691 0.7778 2.4667 O.3 1 UNL1 -0.5538 31 O -1.7334 5.0690 -1.4810 O.3 1 UNL1 -0.5305 32 O 8.4967 -3.4197 -1.7840 O.3 1 UNL1 -0.4459 33 O -5.2474 -6.3355 0.7403 O.3 1 UNL1 -0.4913 34 O 10.2282 -1.6832 -0.5994 O.3 1 UNL1 -0.4885 35 O -6.7218 -5.2081 -1.2490 O.3 1 UNL1 -0.4447 36 C -1.1205 4.9865 -0.2831 C.2 1 UNL1 0.5803 37 C -3.1080 2.8939 -0.6022 C.2 1 UNL1 0.5472 38 C 2.6009 0.2022 -0.0284 C.2 1 UNL1 0.6319 39 C -1.6533 -0.1419 2.0124 C.2 1 UNL1 0.6378 40 C -3.7694 1.8060 -1.4410 C.2 1 UNL1 0.5367 41 O -1.7827 2.6581 -0.5955 O.3 1 UNL1 -0.3644 42 O 2.1863 1.5040 -0.0468 O.3 1 UNL1 -0.4375 43 O -1.5818 1.1450 1.5895 O.3 1 UNL1 -0.4391 44 O -3.5935 2.0812 -2.7437 O.3 1 UNL1 -0.3455 45 H -1.9186 6.0007 -1.7697 H 1 UNL1 0.3617 46 C 4.0638 0.1524 -0.1441 C.2 1 UNL1 -0.2814 47 C -2.7381 -0.8345 1.3175 C.2 1 UNL1 -0.3071 48 C 4.6947 -1.0286 -0.0845 C.2 1 UNL1 -0.0318 49 C -2.7360 -2.1757 1.2590 C.2 1 UNL1 -0.0031 50 H 0.1868 0.9006 -0.0757 H 1 UNL1 0.1704 51 H -0.8600 2.0055 3.3295 H 1 UNL1 0.1543 52 H 0.4894 2.9928 -1.4323 H 1 UNL1 0.1854 53 H 1.2346 3.8378 -0.0678 H 1 UNL1 0.1810 54 H -0.6826 4.2561 2.1869 H 1 UNL1 0.1883 55 H -2.2708 3.5544 1.8612 H 1 UNL1 0.1964 56 H 1.3970 2.7179 2.1907 H 1 UNL1 0.1594 57 H 4.5717 1.1070 -0.2727 H 1 UNL1 0.1831 58 H -3.5137 -0.2064 0.8723 H 1 UNL1 0.2045 59 H 4.1344 -1.9664 0.0405 H 1 UNL1 0.1779 60 H -1.9259 -2.7523 1.7306 H 1 UNL1 0.1705 61 H 6.0076 -2.9673 -1.4091 H 1 UNL1 0.1830 62 H -3.3570 -4.7140 1.8111 H 1 UNL1 0.1665 63 H 6.5894 0.5770 0.9995 H 1 UNL1 0.1648 64 H -4.3998 -1.3977 -0.7526 H 1 UNL1 0.1815 65 H -5.2471 1.0438 -3.4764 H 1 UNL1 0.1468 66 H -3.9706 1.6050 -4.6299 H 1 UNL1 0.1535 67 H -3.6665 0.1748 -3.5621 H 1 UNL1 0.1489 68 H 9.0484 0.3264 0.7933 H 1 UNL1 0.1615 69 H -6.1638 -2.7765 -1.8368 H 1 UNL1 0.1771 @BOND 1 66 11 1 2 11 67 1 3 11 65 1 4 11 44 1 5 44 40 1 6 69 10 1 7 13 32 1 8 32 19 1 9 45 31 1 10 31 36 1 11 40 27 2 12 40 37 1 13 52 28 1 14 61 5 1 15 35 16 1 16 35 22 1 17 19 5 ar 18 19 21 ar 19 10 22 ar 20 10 8 ar 21 5 17 ar 22 64 8 1 23 22 20 ar 24 37 41 1 25 37 24 2 26 34 21 1 27 34 15 1 28 41 1 1 29 21 9 ar 30 8 18 ar 31 28 53 1 32 28 1 1 33 28 2 1 34 36 1 1 35 36 23 2 36 57 46 1 37 17 48 1 38 17 7 ar 39 46 48 2 40 46 38 1 41 48 59 1 42 50 2 1 43 42 38 1 44 42 2 1 45 38 25 2 46 1 29 1 47 2 4 1 48 9 7 ar 49 9 68 1 50 20 33 1 51 20 6 ar 52 7 63 1 53 18 6 ar 54 18 49 1 55 33 14 1 56 58 47 1 57 6 62 1 58 49 47 2 59 49 60 1 60 47 39 1 61 43 39 1 62 43 3 1 63 29 55 1 64 29 54 1 65 29 3 1 66 4 56 1 67 4 3 1 68 4 30 1 69 39 26 2 70 3 51 1 71 30 12 1