HMDB0000708 RDKit 3D Glycoursodeoxycholic acid 75 78 0 0 0 0 0 0 0 0999 V2000 3.3317 2.8194 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 1.9246 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4035 1.3018 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 0.4572 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -0.0822 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 0.2110 2.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -0.9063 0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -1.4346 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 -2.2558 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 -2.4010 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2575 -2.8768 2.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 1.2457 -1.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6795 0.3214 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -0.5574 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 0.1216 -1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 -0.5654 -0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5880 -1.2413 -1.8484 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3299 -2.6309 -1.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -0.9603 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 -0.8490 -0.2313 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7352 0.0261 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 -0.1270 1.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6075 0.5573 1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 0.2915 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 0.8085 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -0.1712 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8613 -1.2618 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 0.5492 -0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7255 1.6161 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 1.2447 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4482 -0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0135 -0.7880 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 2.1866 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 3.3787 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 3.5932 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 2.7705 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 2.1569 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 0.7988 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 1.1457 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -0.3318 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -1.1153 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 -0.5577 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -2.0466 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1712 -2.5191 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.0698 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -0.3517 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 0.8959 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -1.6072 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.5636 -3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.1207 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -1.3280 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -0.8602 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -3.0127 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -0.0853 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -1.8335 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -1.8376 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 1.0840 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 -0.3533 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -1.2277 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3291 0.0534 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 1.1264 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -0.5194 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 0.9016 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 1.7617 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -1.4232 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -2.2527 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -1.0678 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 0.9929 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 1.9997 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.4922 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 0.7449 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 2.1911 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -1.7318 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.6776 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -0.9965 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 12 1 0 31 15 1 0 28 16 1 0 26 20 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 1 17 52 1 6 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 1 21 57 1 0 21 58 1 0 22 59 1 1 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 6 29 69 1 0 29 70 1 0 30 71 1 0 30 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 M END