HMDB0037820 RDKit 3D Acetaldehyde butyl phenethyl acetal 38 38 0 0 0 0 0 0 0 0999 V2000 -5.7668 0.4530 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -0.1136 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 -0.5290 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -1.0930 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -1.5016 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -0.6109 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -1.0235 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.4321 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.8555 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.9634 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 0.6458 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -0.6503 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.9872 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -0.0188 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 1.2712 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 1.6117 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 -0.3396 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 1.2299 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 0.8906 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 0.7073 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -0.9527 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 0.3106 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -1.3411 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -0.2904 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -1.9200 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.3841 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.6337 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -1.6545 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.0998 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 1.5147 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 1.2474 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 0.1991 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 1.9386 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -1.4366 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -2.0002 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -0.2626 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 2.0313 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 2.6369 0.2210 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 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 7 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 M END