HMDB0036446 RDKit 3D beta-Kessyl ketone 41 43 0 0 0 0 0 0 0 0999 V2000 -2.2916 1.9125 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 1.2071 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 0.0983 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -1.0414 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -1.8005 -1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -0.9175 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 0.5644 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 0.8816 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -0.0632 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 0.6299 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 1.5143 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 1.3570 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -0.9520 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -1.8224 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -1.6986 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -3.0540 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -1.0485 0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 2.6661 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 1.1667 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 2.3800 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 1.9330 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.3103 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -0.1579 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -1.2235 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 0.8722 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.7388 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.9462 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -0.1740 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 2.0501 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.9020 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 2.2453 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.1822 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.0870 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 2.4450 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -0.3708 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.5214 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -1.3728 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -2.8435 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -2.8343 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -3.4746 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -3.7194 0.5143 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 2 0 4 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 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 7 2 1 0 17 9 1 0 15 6 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 6 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 M END