HMDB0000404 RDKit 3D 2b,3a,7a-Trihydroxy-5b-cholanoic acid 69 72 0 0 0 0 0 0 0 0999 V2000 4.4228 -1.7621 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -0.5642 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1356 -0.2281 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 0.8855 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 2.1981 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 2.2866 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 3.3168 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 -1.0300 -0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6379 -2.2870 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -2.3931 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.2902 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8112 -0.8455 0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1009 0.3300 -0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1437 1.4273 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 1.0122 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.2017 0.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7029 0.0993 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 0.7616 -0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6764 1.9999 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 1.1026 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 1.7167 -1.8354 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0701 3.0998 -1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 1.1241 -0.9741 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3755 0.8224 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -0.0690 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.2494 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0050 -1.6104 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -2.0170 0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1068 -2.9508 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -2.5684 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 -2.0090 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -1.4222 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.2185 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 0.0820 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -1.0896 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 1.0004 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.6552 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 3.3730 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -1.4112 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -3.1494 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -2.2755 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -2.3538 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -3.4218 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.5588 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.5440 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 0.0105 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.4716 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 2.4183 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.8492 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 0.8618 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 1.1423 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -0.5731 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 0.0036 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 2.9164 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 1.9634 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 2.0413 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 1.8200 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.1926 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 1.6796 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 3.4078 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6779 1.9313 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1108 0.4149 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 -0.9778 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -0.0633 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -0.3223 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -2.3368 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -1.6568 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -2.5638 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -3.8407 -0.3664 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 1 13 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 16 8 1 0 26 18 1 0 16 11 1 0 28 12 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 6 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 6 12 45 1 1 13 46 1 6 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 17 51 1 0 17 52 1 0 17 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 23 61 1 1 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 1 27 66 1 0 27 67 1 0 28 68 1 1 29 69 1 0 M END