HMDB0000896 RDKit 3D Taurodeoxycholic acid 79 82 0 0 0 0 0 0 0 0999 V2000 1.8473 2.6534 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 1.1869 1.3262 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4832 0.8394 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 1.1740 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 0.7783 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 0.2481 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 0.9772 -1.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 0.6102 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0270 -0.8688 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7620 -1.2510 -0.9928 S 0 0 0 0 0 6 0 0 0 0 0 0 9.9534 -2.7057 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3276 -0.9649 -2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5400 -0.3830 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.3498 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4296 -1.1376 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -1.8636 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -0.7968 0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2466 -1.0713 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5979 -2.3696 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 -2.1123 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 -1.3937 -0.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0256 -1.3247 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 -0.5550 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2497 -0.6167 -1.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 0.8399 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 0.9931 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 -0.0429 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9198 0.0942 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 0.1108 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5100 1.3769 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 1.5919 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6866 1.8618 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.4358 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5006 0.3596 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 3.1132 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 3.1680 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 2.9540 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 0.9617 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -0.2252 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 1.4226 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 2.2426 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 0.6029 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 1.4217 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 1.1890 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 0.8843 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 -1.4067 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6469 -1.1315 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4988 -0.8526 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 0.5146 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.3303 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -1.4717 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -2.5690 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -2.4703 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -0.5542 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -1.1890 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -3.1500 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -2.7662 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -3.1026 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -1.5576 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -2.0333 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.9319 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 -2.3793 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4554 -1.1032 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7991 -1.4173 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 1.0981 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 1.5163 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 2.0103 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 0.9070 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 1.1076 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -0.6201 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 -0.0756 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 0.1563 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 1.3119 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 2.2586 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 2.5009 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.8369 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 1.3710 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -0.3299 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 0.0943 2.5571 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 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 1 33 14 1 0 33 17 1 0 29 18 1 0 27 21 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 13 48 1 0 14 49 1 6 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 6 18 55 1 1 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 1 22 61 1 0 22 62 1 0 23 63 1 1 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 6 30 73 1 0 30 74 1 0 31 75 1 1 32 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 M END