HMDB0240521 RDKit 3D Genistein 7-glucuronide-4'-sulfate 54 55 0 0 0 0 0 0 0 0999 V2000 -5.6059 2.8730 -1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 2.0999 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6973 2.5959 -0.5146 O 0 0 0 0 0 1 0 0 0 0 0 0 -6.1812 0.6716 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1001 0.1351 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -0.5689 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3998 0.2435 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 0.2641 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 1.1442 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.2095 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 2.0810 1.8736 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7632 0.4139 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 0.4717 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 1.2642 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.3345 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -0.2979 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 -1.4699 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -1.4585 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -0.2621 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -0.2285 -1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 -0.2104 0.2581 S 0 0 0 0 0 6 0 0 0 0 0 0 8.9314 0.7256 1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8513 0.3274 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 -1.7295 0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 0.8925 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 0.8980 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -1.1875 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -1.2199 -1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -0.4621 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -0.5141 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -1.5555 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3948 -2.6724 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -0.9463 1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9990 -1.1152 2.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 0.5283 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3898 1.0006 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 -7.0912 0.1160 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -1.1969 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.7600 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.3963 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 -2.3920 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 -2.2450 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 1.8352 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 1.8192 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -1.8123 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -1.2321 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -1.9161 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -3.2544 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 -1.3759 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 -2.0431 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 1.0962 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 0.5952 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 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 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 2 0 15 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 6 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 4 1 0 30 8 1 0 29 12 1 0 26 16 1 0 4 39 1 6 6 40 1 6 9 41 1 0 17 42 1 0 18 43 1 0 24 44 1 0 25 45 1 0 26 46 1 0 27 47 1 0 30 48 1 0 31 49 1 1 32 50 1 0 33 51 1 6 34 52 1 0 35 53 1 1 36 54 1 0 M CHG 4 3 -1 11 -1 37 1 38 1 M END