HMDB0000390 RDKit 3D 3a,7b,12b-Trihydroxy-5b-cholanoic acid 69 72 0 0 0 0 0 0 0 0999 V2000 -4.5834 0.7859 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -0.2069 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0845 0.1233 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 0.1429 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4187 1.0992 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4465 0.6928 0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 2.4802 1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.7064 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5562 -1.3897 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -1.3416 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.9339 -0.7688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8972 -0.3371 -0.7697 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9074 -0.8660 -1.7395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3978 -0.7680 -3.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.0626 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 0.6115 -0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7591 0.9663 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -0.1966 0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5903 -0.2249 -0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -1.5199 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 -1.5184 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -0.2843 0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0612 0.5127 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.6543 0.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4438 -0.1140 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.6137 1.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3462 1.9325 0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 0.1141 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5363 1.1963 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 1.8204 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 0.4876 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 0.8212 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -1.1577 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 1.1646 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 -0.5235 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 0.3466 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.9038 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 3.0326 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -1.5704 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -0.9279 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 -2.4615 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.4108 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -0.7944 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -1.7969 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 0.7684 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -1.9278 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 0.1464 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 0.9550 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -0.3436 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 1.5744 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 1.7249 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 1.5665 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 0.0018 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 0.7229 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -2.1805 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -2.0798 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -1.7381 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.4021 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -0.0360 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 0.5521 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 1.5445 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -1.7837 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.6208 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -0.9158 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 0.6787 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 2.5453 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.7806 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.8329 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.9936 -0.8769 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 26 28 1 0 28 29 1 6 28 8 1 0 28 11 1 0 24 12 1 0 22 16 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 1 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 1 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 1 13 46 1 1 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 6 17 51 1 0 17 52 1 0 18 53 1 1 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 6 25 63 1 0 25 64 1 0 26 65 1 1 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 M END