HMDB0000946 RDKit 3D Ursodeoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 4.2279 0.5757 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -0.3678 0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0966 -0.2610 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 1.1420 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 1.1198 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 0.0769 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 2.3031 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -0.2316 -0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5342 -1.2895 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.9068 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.7210 -0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9934 -0.8905 -0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7146 -1.2163 -1.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4595 -2.5876 -1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 -1.0243 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -0.7793 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1523 -0.4925 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 0.7898 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6866 0.5514 -2.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 1.8446 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 1.6117 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.2949 0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8736 -0.1376 2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 0.4240 0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6238 1.1334 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 1.1582 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -0.2319 0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1570 -1.0804 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 1.6485 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 0.4325 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 0.3474 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -1.3873 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -1.0030 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0014 -0.5215 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 1.3749 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 1.8749 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 3.0595 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.7441 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -2.0488 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.8761 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -2.7219 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -2.2893 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 0.0622 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.7470 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -0.5951 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -3.1430 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -1.9471 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.2400 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -1.7634 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -0.4401 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6152 -1.3466 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 1.1309 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 -0.0977 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 2.0359 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 2.8175 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 1.5835 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 2.4369 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 0.7173 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -0.4443 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -1.0176 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 1.0879 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 0.7596 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 2.1928 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.6395 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 1.7844 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -2.1320 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -1.1443 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -0.6319 2.7667 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 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 8 1 0 27 11 1 0 24 12 1 0 22 16 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 6 12 44 1 1 13 45 1 6 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 1 17 50 1 0 17 51 1 0 18 52 1 1 19 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 21 57 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 6 25 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END