HMDB0002486 RDKit 3D Taurochenodeoxycholate-3-sulfate 83 86 0 0 0 0 0 0 0 0999 V2000 3.0437 2.1241 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 0.6539 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3322 0.4787 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 0.8954 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 0.1366 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -0.8267 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 0.5127 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 -0.2130 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2119 -1.6662 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 -1.8699 -2.3529 S 0 0 0 0 0 6 0 0 0 0 0 0 8.4987 -3.3415 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 -1.2189 -2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 -1.1353 -3.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 0.0102 0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6249 0.1088 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.5364 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -0.0393 1.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8808 0.4120 1.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4200 -0.6151 0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4518 -1.0147 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -0.4350 -0.9301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0736 0.3728 -2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 0.3916 0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1155 1.8237 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -0.2508 -0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7413 0.4664 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 -1.5409 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -1.2132 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6815 -0.1356 -0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0387 -0.9460 0.3661 S 0 0 0 0 0 6 0 0 0 0 0 0 -9.0342 0.1010 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -1.8840 -0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4162 -1.8021 1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 0.7730 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 0.6495 0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2279 0.2595 2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 0.3479 2.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4608 -0.7203 3.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 2.3226 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 2.4654 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.7749 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.1515 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 1.1577 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.5623 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 0.8674 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 1.9964 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 1.3106 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1952 0.1950 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -0.1556 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0988 -2.1176 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 -2.2424 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 -0.1881 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.0971 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 0.9044 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -0.8312 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 0.0526 3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 1.6145 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -1.1409 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 1.3958 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.5131 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -0.7988 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -2.1455 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -1.2321 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 0.3599 -2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 1.8864 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.3404 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 2.4124 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -0.2187 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.0634 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 1.2431 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -2.2714 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 -1.9149 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 -2.1777 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6525 -0.9617 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2247 0.4029 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.3883 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 0.7651 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 1.8308 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 1.6542 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 1.0031 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 -0.7329 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 1.2802 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.4233 2.7753 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 30 31 2 0 30 32 2 0 30 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 23 14 1 0 35 25 1 0 23 17 1 0 37 18 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 1 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 13 52 1 0 14 53 1 1 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 1 18 59 1 6 19 60 1 1 20 61 1 0 20 62 1 0 21 63 1 6 22 64 1 0 24 65 1 0 24 66 1 0 24 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 29 75 1 6 33 76 1 0 34 77 1 0 34 78 1 0 35 79 1 1 36 80 1 0 36 81 1 0 37 82 1 1 38 83 1 0 M END