HMDB0030831 RDKit 3D Alternariol 29 31 0 0 0 0 0 0 0 0999 V2000 1.4383 -2.0732 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -0.6450 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -0.1690 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 1.1432 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 1.5255 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 2.0731 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 1.6757 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 2.5638 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 2.2970 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 3.1951 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.9865 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.6755 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 1.7374 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.6323 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -1.6444 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -2.9557 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.3500 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -0.0455 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.3105 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -2.6268 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -2.5251 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -2.4790 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -0.9281 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 1.5930 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 3.1251 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 1.5904 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.8141 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -3.4406 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -2.1626 -0.0818 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 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 2 1 0 19 7 2 0 18 11 1 0 1 20 1 0 1 21 1 0 1 22 1 0 3 23 1 0 5 24 1 0 6 25 1 0 13 26 1 0 14 27 1 0 16 28 1 0 17 29 1 0 M END