HMDB0030026 RDKit 3D Isohumulone A 56 56 0 0 0 0 0 0 0 0999 V2000 4.3884 0.9382 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -0.5068 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -1.0796 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -1.2707 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -0.7678 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -0.9545 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -1.5614 1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -0.5140 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -0.7687 2.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 0.9907 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 1.8905 1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.3241 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.7381 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 3.6867 0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 3.0233 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 4.5143 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 5.1444 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 4.8543 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.1434 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 0.0448 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -1.0552 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -2.0312 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -3.2867 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.4632 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -5.6937 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -4.6232 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 1.0950 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 1.4463 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 1.4405 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -1.1636 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 -2.1469 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.5471 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 -2.3246 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -1.3807 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 0.2799 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -0.2095 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 2.6065 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.6366 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 2.5283 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 4.9588 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 5.9978 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 5.5015 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 4.3805 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 5.9013 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 4.1183 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 4.8081 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -1.4449 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -1.5228 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -2.2996 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -3.2624 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 -6.3867 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -5.4926 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -6.1927 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -5.6773 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -4.3775 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 -3.9869 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 12 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 24 26 1 0 21 8 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 9 36 1 0 11 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 18 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 26 56 1 0 M END