HMDB0258301 RDKit 3D Sinapaldehyde 27 27 0 0 0 0 0 0 0 0999 V2000 -1.9297 -3.2287 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -1.8929 -1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -0.9288 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -1.2417 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.3229 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -0.7142 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 0.0884 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.3935 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 0.3309 2.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 0.9573 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 1.3292 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 2.6477 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 3.6312 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 0.3815 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 0.7982 -1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -3.7319 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -3.3956 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -3.7799 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -2.2524 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -1.7684 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 1.1508 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -1.4346 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 1.7191 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 3.9413 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 4.5361 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 3.3588 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 0.2149 -1.5747 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 3 7 8 1 0 8 9 2 0 5 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 14 15 1 0 14 3 1 0 1 16 1 0 1 17 1 0 1 18 1 0 4 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 10 23 1 0 13 24 1 0 13 25 1 0 13 26 1 0 15 27 1 0 M END