@MOLECULE 1-{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-{[(2z)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-3,5-dihydroxycyclohexanecarboxylic acid 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7685 1.7219 0.6471 O.3 1 UNL1111111111 -0.4923 2 O 3.0325 0.7486 -1.5232 O.3 1 UNL1111111111 -0.4000 3 O 1.2545 -0.0186 0.3692 O.3 1 UNL1111111111 -0.5965 4 O 1.9361 3.0971 -2.4687 O.3 1 UNL1111111111 -0.5444 5 O 0.3974 4.8520 1.8911 O.3 1 UNL1111111111 -0.5640 6 O -1.5242 3.7754 2.2706 O.2 1 UNL1111111111 -0.4554 7 O -2.2376 3.0060 -0.4782 O.2 1 UNL1111111111 -0.4886 8 O 5.0774 0.9851 -0.6219 O.2 1 UNL1111111111 -0.4982 9 O -8.4238 -1.3260 -0.4608 O.3 1 UNL1111111111 -0.4181 10 O 1.9549 -2.2278 1.7288 O.3 1 UNL1111111111 -0.4610 11 O -7.4195 -3.7367 -0.3384 O.3 1 UNL1111111111 -0.4138 12 O 3.5733 -4.0444 2.7921 O.3 1 UNL1111111111 -0.4233 13 C 0.1826 2.7641 0.8137 C.3 1 UNL1111111111 0.2567 14 C 0.6130 3.3833 -0.5073 C.3 1 UNL1111111111 -0.3998 15 C 1.3427 2.0832 1.5614 C.3 1 UNL1111111111 -0.3652 16 C 2.5353 1.7579 -0.6506 C.3 1 UNL1111111111 0.0388 17 C 2.0836 1.0868 0.6638 C.3 1 UNL1111111111 0.1424 18 C 1.3444 2.3744 -1.4067 C.3 1 UNL1111111111 0.1463 19 C -0.4587 3.8124 1.7263 C.2 1 UNL1111111111 0.5757 20 C -1.9818 1.9553 0.0444 C.2 1 UNL1111111111 0.6415 21 C 4.3622 0.4576 -1.4334 C.2 1 UNL1111111111 0.6169 22 C -2.7826 0.7359 0.1350 C.2 1 UNL1111111111 -0.3117 23 C 4.7189 -0.5343 -2.4621 C.2 1 UNL1111111111 -0.2670 24 C -3.9743 0.6749 -0.4809 C.2 1 UNL1111111111 0.0031 25 C 4.7755 -1.8495 -2.2255 C.2 1 UNL1111111111 -0.0537 26 C -4.8374 -0.5001 -0.4445 C.ar 1 UNL1111111111 -0.0563 27 C 4.4600 -2.4674 -0.9372 C.ar 1 UNL1111111111 -0.0379 28 C -6.2308 -0.3107 -0.4814 C.ar 1 UNL1111111111 -0.2401 29 C -4.3087 -1.7872 -0.3801 C.ar 1 UNL1111111111 -0.1061 30 C 3.2949 -2.0923 -0.2573 C.ar 1 UNL1111111111 -0.2598 31 C 5.3221 -3.4080 -0.3792 C.ar 1 UNL1111111111 -0.1434 32 C -7.0705 -1.4114 -0.4384 C.ar 1 UNL1111111111 0.1863 33 C -5.1516 -2.9016 -0.3460 C.ar 1 UNL1111111111 -0.2689 34 C 3.0295 -2.6091 1.0036 C.ar 1 UNL1111111111 0.2142 35 C 5.0443 -3.9630 0.8736 C.ar 1 UNL1111111111 -0.2569 36 C -6.5280 -2.7194 -0.3711 C.ar 1 UNL1111111111 0.2156 37 C 3.9076 -3.5640 1.5667 C.ar 1 UNL1111111111 0.1902 38 H 1.2845 4.2537 -0.3173 H 1 UNL1111111111 0.1965 39 H -0.2503 3.8204 -1.0514 H 1 UNL1111111111 0.1892 40 H 0.9562 1.5504 2.4584 H 1 UNL1111111111 0.1863 41 H 2.0438 2.8558 1.9427 H 1 UNL1111111111 0.1878 42 H 3.3244 2.5253 -0.4636 H 1 UNL1111111111 0.1728 43 H 0.6721 1.5901 -1.8135 H 1 UNL1111111111 0.1357 44 H 2.9570 0.6178 1.1805 H 1 UNL1111111111 0.1675 45 H 1.2690 3.3315 -3.1429 H 1 UNL1111111111 0.3180 46 H 0.3209 0.2680 0.2604 H 1 UNL1111111111 0.3546 47 H 0.0419 5.5750 2.4663 H 1 UNL1111111111 0.3622 48 H -2.3718 -0.0764 0.7355 H 1 UNL1111111111 0.1926 49 H 4.9510 -0.0946 -3.4335 H 1 UNL1111111111 0.1826 50 H -4.3609 1.5363 -1.0451 H 1 UNL1111111111 0.1710 51 H 5.0870 -2.5466 -3.0114 H 1 UNL1111111111 0.1592 52 H -6.6425 0.6948 -0.5337 H 1 UNL1111111111 0.1680 53 H -3.2285 -1.9383 -0.3636 H 1 UNL1111111111 0.1643 54 H 2.5912 -1.3931 -0.7192 H 1 UNL1111111111 0.1997 55 H 6.2255 -3.7055 -0.9073 H 1 UNL1111111111 0.1548 56 H -4.7272 -3.9013 -0.2982 H 1 UNL1111111111 0.1669 57 H 5.7217 -4.6951 1.3031 H 1 UNL1111111111 0.1592 58 H -8.7256 -0.3818 -0.4897 H 1 UNL1111111111 0.3186 59 H 1.5372 -1.4136 1.3136 H 1 UNL1111111111 0.3550 60 H -6.9644 -4.6167 -0.2797 H 1 UNL1111111111 0.3199 61 H 4.2523 -4.6827 3.1230 H 1 UNL1111111111 0.3123 @BOND 1 1 13 1 2 1 20 1 3 2 16 1 4 2 21 1 5 3 17 1 6 3 46 1 7 4 18 1 8 4 45 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 34 1 17 10 59 1 18 11 36 1 19 11 60 1 20 12 37 1 21 12 61 1 22 13 14 1 23 13 15 1 24 13 19 1 25 14 18 1 26 14 38 1 27 14 39 1 28 15 17 1 29 15 40 1 30 15 41 1 31 16 17 1 32 16 18 1 33 16 42 1 34 17 44 1 35 18 43 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 29 ar 48 27 30 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 36 ar 60 33 56 1 61 34 37 ar 62 35 37 ar 63 35 57 1