HMDB0037286 RDKit 3D Citral propylene glycol acetal 37 37 0 0 0 0 0 0 0 0999 V2000 4.9619 -0.8565 2.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -0.9940 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -2.2853 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.0202 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.0798 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 0.9701 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 0.9030 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 1.0891 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 0.6766 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 0.6122 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 1.8087 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 1.4447 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.5527 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.6682 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 0.1996 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.3952 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -1.2297 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 0.2126 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -2.0132 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -2.8377 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -2.8499 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 0.9289 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 0.1390 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.0506 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 1.9654 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 0.9966 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 0.1371 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 1.8735 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 1.4674 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 0.5300 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -0.1039 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 2.3020 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 0.7841 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 1.1752 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 -0.8096 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -1.6000 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 -0.6578 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 10 1 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 10 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 M END