HMDB0035002 RDKit 3D Xanthogalenol 48 49 0 0 0 0 0 0 0 0999 V2000 -3.1872 -3.4385 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -2.3816 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 -1.6995 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -2.0708 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -1.4112 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -1.8554 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -0.3713 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 0.3114 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 1.2693 1.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 0.0317 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 0.7497 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 0.5037 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -0.4503 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 -0.6281 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5508 0.1503 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -0.0186 0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 1.1075 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 1.2955 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -0.0210 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 0.9786 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.6791 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -0.2919 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 0.4622 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 1.6953 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 2.3797 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 2.4006 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 -3.8071 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -4.2703 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -3.0415 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -2.8784 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -2.5959 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -0.7223 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 1.5332 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -1.1069 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 -1.3954 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3590 0.5331 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 1.7419 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 2.0698 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.6309 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -1.1970 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 0.3002 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 -0.0786 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 1.7686 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.4786 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 3.3736 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 2.1352 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 3.4857 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 2.0246 -1.8673 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 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 7 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 24 26 1 0 21 3 1 0 18 12 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 6 31 1 0 10 32 1 0 11 33 1 0 13 34 1 0 14 35 1 0 16 36 1 0 17 37 1 0 18 38 1 0 20 39 1 0 22 40 1 0 22 41 1 0 23 42 1 0 25 43 1 0 25 44 1 0 25 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 M END