@MOLECULE (3r,5s)-3,5-bis{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2943 -0.5781 -0.2016 O.3 1 UNL1111111111 -0.4298 2 O 2.2961 -0.6092 -0.0853 O.3 1 UNL1111111111 -0.4250 3 O -0.0282 -3.9917 -1.0091 O.3 1 UNL1111111111 -0.5357 4 O 0.0601 0.2061 -1.6416 O.3 1 UNL1111111111 -0.5232 5 O -0.5927 -4.3378 2.4533 O.3 1 UNL1111111111 -0.5497 6 O 0.4297 -5.7596 1.0646 O.2 1 UNL1111111111 -0.4907 7 O -3.8071 -1.6729 -1.4568 O.2 1 UNL1111111111 -0.5119 8 O 3.8436 -1.8415 -1.1511 O.2 1 UNL1111111111 -0.5199 9 O -10.3209 1.6649 0.1381 O.3 1 UNL1111111111 -0.4197 10 O 10.0139 2.3995 -1.0986 O.3 1 UNL1111111111 -0.4192 11 O -9.5874 4.0733 0.8555 O.3 1 UNL1111111111 -0.4162 12 O 9.6459 3.9592 0.9710 O.3 1 UNL1111111111 -0.4154 13 C -0.0336 -3.4851 0.3013 C.3 1 UNL1111111111 0.2585 14 C -1.2758 -1.5033 -0.5949 C.3 1 UNL1111111111 0.0968 15 C 1.2782 -1.5249 -0.4970 C.3 1 UNL1111111111 0.1006 16 C -1.3095 -2.6549 0.4118 C.3 1 UNL1111111111 -0.3419 17 C 1.2194 -2.6413 0.5474 C.3 1 UNL1111111111 -0.3844 18 C 0.0080 -0.6478 -0.5274 C.3 1 UNL1111111111 0.0863 19 C -0.0291 -4.6690 1.2705 C.2 1 UNL1111111111 0.5719 20 C -3.5388 -0.7570 -0.7186 C.2 1 UNL1111111111 0.6129 21 C 3.5629 -0.8554 -0.5131 C.2 1 UNL1111111111 0.6142 22 C -4.4327 0.3017 -0.2348 C.2 1 UNL1111111111 -0.2959 23 C 4.4563 0.2206 -0.0732 C.2 1 UNL1111111111 -0.2988 24 C -5.6981 0.3446 -0.6773 C.2 1 UNL1111111111 -0.0279 25 C 5.7713 0.1257 -0.3221 C.2 1 UNL1111111111 -0.0243 26 C -6.6765 1.3466 -0.2703 C.ar 1 UNL1111111111 -0.0425 27 C 6.7528 1.1379 0.0515 C.ar 1 UNL1111111111 -0.0427 28 C -8.0379 0.9921 -0.2775 C.ar 1 UNL1111111111 -0.2433 29 C 7.9184 1.2558 -0.7276 C.ar 1 UNL1111111111 -0.2421 30 C -6.2933 2.6315 0.1067 C.ar 1 UNL1111111111 -0.1142 31 C 6.5648 1.9688 1.1531 C.ar 1 UNL1111111111 -0.1140 32 C -8.9894 1.9227 0.1074 C.ar 1 UNL1111111111 0.1873 33 C 8.8666 2.2111 -0.3999 C.ar 1 UNL1111111111 0.1879 34 C -7.2498 3.5761 0.4906 C.ar 1 UNL1111111111 -0.2669 35 C 7.5218 2.9297 1.4927 C.ar 1 UNL1111111111 -0.2673 36 C -8.5937 3.2265 0.4958 C.ar 1 UNL1111111111 0.2101 37 C 8.6686 3.0564 0.7199 C.ar 1 UNL1111111111 0.2113 38 H -1.4632 -1.8692 -1.6323 H 1 UNL1111111111 0.1669 39 H 1.5114 -1.9284 -1.5104 H 1 UNL1111111111 0.1632 40 H -2.2035 -3.2865 0.2143 H 1 UNL1111111111 0.1852 41 H -1.4371 -2.2687 1.4449 H 1 UNL1111111111 0.1825 42 H 2.1425 -3.2545 0.4810 H 1 UNL1111111111 0.1791 43 H 1.2145 -2.2138 1.5704 H 1 UNL1111111111 0.1780 44 H -0.0188 0.0722 0.3254 H 1 UNL1111111111 0.1776 45 H 0.6361 -4.7143 -1.1173 H 1 UNL1111111111 0.3430 46 H 0.0645 -0.2976 -2.4825 H 1 UNL1111111111 0.3114 47 H -0.6061 -5.0789 3.1116 H 1 UNL1111111111 0.3593 48 H -4.0069 1.0105 0.4743 H 1 UNL1111111111 0.1855 49 H 3.9863 1.0665 0.4282 H 1 UNL1111111111 0.1876 50 H -6.0623 -0.4133 -1.3873 H 1 UNL1111111111 0.1734 51 H 6.1751 -0.7518 -0.8512 H 1 UNL1111111111 0.1729 52 H -8.3377 -0.0094 -0.5778 H 1 UNL1111111111 0.1673 53 H 8.0672 0.6044 -1.5859 H 1 UNL1111111111 0.1679 54 H -5.2401 2.9146 0.0969 H 1 UNL1111111111 0.1627 55 H 5.6695 1.8716 1.7667 H 1 UNL1111111111 0.1605 56 H -6.9381 4.5756 0.7814 H 1 UNL1111111111 0.1638 57 H 7.3641 3.5707 2.3557 H 1 UNL1111111111 0.1635 58 H -10.5142 0.7365 -0.1517 H 1 UNL1111111111 0.3181 59 H 10.0758 1.7730 -1.8650 H 1 UNL1111111111 0.3184 60 H -9.2303 4.9630 1.1098 H 1 UNL1111111111 0.3183 61 H 9.4335 4.5108 1.7676 H 1 UNL1111111111 0.3184 @BOND 1 1 14 1 2 1 20 1 3 2 15 1 4 2 21 1 5 3 13 1 6 3 45 1 7 4 18 1 8 4 46 1 9 5 19 1 10 5 47 1 11 6 19 2 12 7 20 2 13 8 21 2 14 9 32 1 15 9 58 1 16 10 33 1 17 10 59 1 18 11 36 1 19 11 60 1 20 12 37 1 21 12 61 1 22 13 16 1 23 13 17 1 24 13 19 1 25 14 16 1 26 14 18 1 27 14 38 1 28 15 17 1 29 15 18 1 30 15 39 1 31 16 40 1 32 16 41 1 33 17 42 1 34 17 43 1 35 18 44 1 36 20 22 1 37 21 23 1 38 22 24 2 39 22 48 1 40 23 25 2 41 23 49 1 42 24 26 1 43 24 50 1 44 25 27 1 45 25 51 1 46 26 28 ar 47 26 30 ar 48 27 29 ar 49 27 31 ar 50 28 32 ar 51 28 52 1 52 29 33 ar 53 29 53 1 54 30 34 ar 55 30 54 1 56 31 35 ar 57 31 55 1 58 32 36 ar 59 33 37 ar 60 34 36 ar 61 34 56 1 62 35 37 ar 63 35 57 1