HMDB0304640 RDKit 3D 8-O-4'-Diferulic acid 28 29 0 0 0 0 0 0 0 0999 V2000 5.0622 2.1734 -0.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 1.2105 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 0.8630 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.1081 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -0.3391 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.1517 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -0.3432 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 0.0219 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 0.7781 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 1.2025 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 2.1688 0.9379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 0.8542 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 0.0980 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -2.1516 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -3.2689 -1.0713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -3.1438 -0.7813 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 0.0160 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 0.7702 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 1.2094 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -0.1534 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -1.7703 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 -0.2896 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 1.0542 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 1.2044 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -0.1548 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -1.6752 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -0.3303 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.0391 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 13 7 1 0 3 19 1 0 4 20 1 0 6 21 1 0 8 22 1 0 9 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 17 27 1 0 18 28 1 0 M END