HMDB0304066 RDKit 3D 2-cis,4-trans-xanthoxin 40 41 0 0 0 0 0 0 0 0999 V2000 3.3765 -1.2270 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -0.3035 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.0386 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 0.9092 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 1.4565 -2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 0.1587 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -0.2698 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.1393 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0008 0.7685 1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 1.4303 0.2821 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0231 2.6024 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 1.7061 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 0.5455 0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5820 0.8010 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -0.6428 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -1.0104 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -1.7916 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -1.9681 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -1.3817 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -0.7258 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.1901 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 -0.3655 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 1.1464 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.8173 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -0.9401 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 3.5253 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 2.4545 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 2.7688 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 2.0428 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 2.5793 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 0.2824 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 1.2026 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 -1.5053 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -0.3526 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.5119 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -1.6360 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -2.8904 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.4131 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -2.6018 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -2.6479 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 2 6 1 0 6 7 2 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 10 8 1 0 16 8 1 0 1 19 1 0 1 20 1 0 1 21 1 0 3 22 1 0 4 23 1 0 6 24 1 0 7 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 1 14 32 1 0 15 33 1 0 15 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 M END