HMDB0032155 RDKit 3D Acetaldehyde 1,3-octanediol acetal 32 32 0 0 0 0 0 0 0 0999 V2000 -4.8553 0.4895 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 0.0818 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 0.3167 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -0.0680 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 0.1993 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.1289 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -1.5600 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -1.7915 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -0.6983 0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 0.4946 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 1.5759 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 0.7522 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 1.5209 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 0.4849 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1202 -0.1651 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 0.7224 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.9649 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -0.2594 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 1.4038 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 0.6425 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -1.1048 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 1.2503 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -0.4568 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 0.1472 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -2.0564 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -2.1098 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 -2.6016 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.1821 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 0.4679 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 2.5837 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 1.5010 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.5131 0.7837 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 6 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 11 32 1 0 M END