HMDB0000036 RDKit 3D Taurocholic acid 80 83 0 0 0 0 0 0 0 0999 V2000 2.1937 -1.0101 -2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 0.4177 -2.9166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9289 1.2855 -3.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 1.4137 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.2986 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -0.7304 -2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.3303 -1.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -0.7428 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -0.5273 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -0.4742 1.8985 S 0 0 0 0 0 6 0 0 0 0 0 0 7.3108 -0.2567 3.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 0.6100 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 -1.9540 1.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.9109 -1.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6575 2.3608 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 2.3505 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 1.2677 -0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1763 0.8741 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0125 -0.2829 0.9394 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1129 -1.3565 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 -0.8552 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9047 -0.2240 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 0.1566 -1.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9546 -0.4974 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.8398 1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5943 -2.2185 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.9500 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -1.3464 3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -0.5181 2.9724 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9823 0.6877 3.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -0.3360 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 0.0418 0.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2149 1.4932 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 1.9889 0.8133 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0884 2.3776 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -1.6592 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -1.3768 -3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -1.2457 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 0.5469 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 0.7955 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 2.2805 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 2.2666 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 1.8101 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 1.1451 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -1.6927 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -0.8500 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 -1.3744 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 0.4183 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -2.4491 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 0.7802 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.9056 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 2.8262 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 3.3311 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 2.0450 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 1.5996 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 0.7049 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 0.1765 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9331 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -2.1316 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -1.7216 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.2072 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -1.6163 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -0.2705 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.3375 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -2.2122 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.4815 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -2.9794 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -1.7528 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.0339 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 -1.1387 4.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -2.4326 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7594 -1.1102 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 1.0469 3.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 0.5111 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -1.2137 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -0.1425 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 1.6280 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 2.0530 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 2.8391 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 3.1028 1.7073 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 1 0 10 11 2 0 10 12 2 0 10 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 6 19 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 23 14 1 0 32 25 1 0 23 17 1 0 34 18 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 13 49 1 0 14 50 1 1 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 1 18 56 1 6 19 57 1 1 20 58 1 0 20 59 1 0 21 60 1 6 22 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 29 72 1 6 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 6 33 77 1 0 33 78 1 0 34 79 1 6 35 80 1 0 M END