HMDB0000955 RDKit 3D Isoferulic acid 24 24 0 0 0 0 0 0 0 0999 V2000 -4.2839 1.1524 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 0.2770 -0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 0.1222 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 0.9454 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 0.8609 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.0473 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -0.0913 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.9153 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -0.9238 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -1.7131 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -0.0388 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -0.8654 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 -0.7690 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -1.5992 -2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 1.3165 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.1565 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 0.9222 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 1.6797 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.5049 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 0.5859 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -1.6071 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 0.9038 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -1.5890 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -2.2681 -2.5687 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 13 3 1 0 1 15 1 0 1 16 1 0 1 17 1 0 4 18 1 0 5 19 1 0 7 20 1 0 8 21 1 0 11 22 1 0 12 23 1 0 14 24 1 0 M END