HMDB0000411 RDKit 3D 3a,12b-Dihydroxy-5b-cholanoic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.5218 2.4059 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 1.1440 0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9529 0.5597 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 -0.6710 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 -0.9762 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8025 -1.4945 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 -0.6903 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 0.2219 -0.0491 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8206 -0.9199 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -0.9446 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.6107 0.7063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8256 -0.5875 1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2931 -2.0202 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.3572 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -1.3505 0.5387 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6989 -1.6257 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 -0.6676 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0210 -1.0169 -0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 0.7146 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 0.8274 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.0801 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2625 0.8008 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 0.0068 -0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0551 1.3115 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 1.0110 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6752 2.1161 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.6670 0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0838 1.7340 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 3.1321 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 2.1491 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 2.8945 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 1.5328 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 1.3421 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 0.3622 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -0.5751 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -1.6023 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8672 -1.3161 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -0.2661 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -0.7316 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -1.9219 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -0.0998 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -1.9037 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -1.3839 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -0.0832 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -2.2483 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -2.7567 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -2.5859 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -3.3264 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -1.4999 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -2.6535 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -1.3720 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -0.7420 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -2.0105 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 1.4724 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 0.9736 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 0.4762 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 1.9139 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 1.5252 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 1.3955 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.0721 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.6722 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 1.7193 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 2.0480 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 0.1197 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 2.9393 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 1.8109 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 2.7172 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.4868 1.9943 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 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 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 8 1 0 27 11 1 0 23 12 1 0 21 15 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 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 16 50 1 0 16 51 1 0 17 52 1 1 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 6 24 62 1 0 24 63 1 0 25 64 1 6 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END