HMDB0041642 RDKit 3D 1-Caffeoyl-5-feruloylquinic acid 64 66 0 0 0 0 0 0 0 0999 V2000 6.1847 4.2010 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 3.7431 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 2.5160 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 1.7795 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 0.5569 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.1536 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -1.2891 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -2.0019 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -3.0873 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -1.5251 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.2460 0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3270 -1.4669 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -2.0893 0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7356 -1.3198 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.0371 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 0.5195 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 0.6561 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 0.0569 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 0.6265 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9727 -0.0968 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1252 0.4332 -3.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 1.7052 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6689 2.2388 -3.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7458 2.4594 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1602 3.7436 -1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 1.9081 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -3.4110 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -4.3856 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -3.6420 -1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -2.1826 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -1.8683 2.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6886 -2.2821 3.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -2.6643 2.0088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8013 -2.4344 2.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 0.1134 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 0.8735 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 2.0778 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4425 2.7982 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 3.4853 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 4.2541 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 5.2122 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 2.1443 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 0.2698 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -1.7423 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -3.1787 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -1.4593 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -0.4224 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 1.6699 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -0.9777 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7251 -1.1222 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7285 -0.1445 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9407 3.1773 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6093 4.2942 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 2.5528 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -2.9206 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -3.2603 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.5123 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.7820 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -2.4353 4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -3.7379 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -1.5287 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -0.8301 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 0.4980 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4798 3.6729 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 13 27 1 0 27 28 2 0 27 29 1 0 13 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 5 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 3 1 0 33 11 1 0 26 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 6 43 1 0 7 44 1 0 11 45 1 6 12 46 1 0 12 47 1 0 17 48 1 0 18 49 1 0 20 50 1 0 21 51 1 0 23 52 1 0 25 53 1 0 26 54 1 0 29 55 1 0 30 56 1 0 30 57 1 0 31 58 1 1 32 59 1 0 33 60 1 6 34 61 1 0 35 62 1 0 36 63 1 0 38 64 1 0 M END