HMDB0029665 RDKit 3D Ethyl vanillin 22 22 0 0 0 0 0 0 0 0999 V2000 -3.5223 0.8310 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 0.7818 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.3602 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -0.5196 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.4164 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.2862 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 1.3059 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 2.3062 1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -0.7972 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.7404 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -1.6024 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -2.5508 -1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 0.3087 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 1.8886 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 0.3230 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.8664 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 1.6945 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 1.2933 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 1.2154 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -0.9060 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -2.6089 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -2.4319 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 4 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 5 18 1 0 7 19 1 0 9 20 1 0 10 21 1 0 12 22 1 0 M END