HMDB0038256 RDKit 3D Geranyl acetoacetate 39 38 0 0 0 0 0 0 0 0999 V2000 6.0768 1.2876 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.3441 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -0.8049 0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 0.7577 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 0.3358 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 0.5830 1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -0.3422 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -0.7587 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -1.6740 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.4862 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -2.5408 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 -0.2484 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.5356 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 0.7469 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 0.9698 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 2.2841 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -0.0617 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4449 0.7442 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 2.0439 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 1.8806 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.8728 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 0.3635 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 0.0586 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -1.3992 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -2.6208 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.1020 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -3.2923 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -2.9995 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 0.5134 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 0.1403 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.1163 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -1.1114 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 1.4848 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 3.0861 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 2.1734 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 2.4886 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -1.0083 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 0.2153 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -0.2722 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 4 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 M END