HMDB0032552 RDKit 3D Vanillin 1,2-butylene glycol acetal 32 33 0 0 0 0 0 0 0 0999 V2000 3.8583 -1.6466 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.2707 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 0.3923 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -0.2622 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 0.3813 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -0.4219 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -1.2469 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.8617 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -2.0098 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -0.3242 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 0.5994 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 0.3418 1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 1.7385 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.4201 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.7491 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 2.4217 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -2.1569 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -1.9914 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -1.8165 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -1.3178 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -1.0034 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -0.0696 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -1.6426 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -2.5601 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -2.7467 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -1.1453 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.0342 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 1.3901 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 1.1157 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 2.2571 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 3.4700 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 3.4007 -0.2907 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 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 3 1 0 12 6 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 6 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 13 30 1 0 14 31 1 0 16 32 1 0 M END