HMDB0029459 RDKit 3D Xanthoxylol 46 50 0 0 0 0 0 0 0 0999 V2000 -5.2753 1.6187 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 0.3306 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -0.6475 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -0.3943 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.3610 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.0744 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.3766 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 0.2448 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 0.6771 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 0.2303 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 0.2748 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -0.5383 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -0.5969 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 0.1620 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.9543 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 1.0286 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 1.6540 2.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 0.9915 2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 0.3521 1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -1.1221 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.9619 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -0.1314 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -2.6153 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 -2.9198 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 -1.9284 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6118 -2.1439 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 2.1065 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 1.6250 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 2.2362 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 0.5934 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -1.9865 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -0.4926 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 1.1085 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 1.7464 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 0.8107 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -1.1572 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -1.2322 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 1.6549 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 1.7764 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 0.2821 3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -1.9589 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 -0.4713 -3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 0.4998 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -3.3908 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -3.8957 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 -3.0361 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 10 20 1 0 20 21 1 0 21 22 1 0 5 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 3 1 0 22 6 1 0 22 9 1 0 16 11 1 0 19 14 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 9 34 1 0 10 35 1 0 12 36 1 0 13 37 1 0 16 38 1 0 18 39 1 0 18 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 23 44 1 0 24 45 1 0 26 46 1 0 M END