HMDB0002581 RDKit 3D Taurocholic acid 3-sulfate 84 87 0 0 0 0 0 0 0 0999 V2000 3.0504 0.2087 2.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -0.6956 1.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5018 -1.5586 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -0.7087 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 -1.6059 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 -2.8357 0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 -1.0512 -0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -1.9397 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 -1.2947 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6043 -0.3882 -2.9842 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8397 0.2720 -3.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0243 -1.3062 -4.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 0.8398 -2.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.0658 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -1.1282 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -1.2563 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -0.1089 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 0.5883 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 1.4401 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.4027 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 1.6627 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2995 1.4616 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 0.8421 1.0795 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6184 1.7997 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 1.3085 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8479 2.6142 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 0.2219 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.0681 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 0.2551 -1.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6108 -0.9448 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1626 -1.2522 -1.2091 S 0 0 0 0 0 6 0 0 0 0 0 0 -9.0734 -0.2951 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 -1.1053 -2.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5729 -2.8002 -0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 1.2184 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 1.1571 0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3468 -0.1855 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 -0.3905 1.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6139 -1.7287 1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 0.5138 3.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -0.4251 3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 1.0388 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -1.3740 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -2.1001 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -2.3360 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 0.0524 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -0.1909 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 -0.0131 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2227 -2.5502 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 -2.6576 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7253 -2.1119 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 -0.6196 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0409 1.5379 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.5002 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 -0.8508 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -2.1109 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -1.4837 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -2.2026 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -0.4130 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 1.2893 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 2.5388 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 2.2876 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 0.5464 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 2.7730 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 2.2392 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 2.6551 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 1.4148 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 2.3098 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 2.9462 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 2.3333 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 3.3707 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -0.7397 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 0.4832 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -0.9936 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 0.6938 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 0.6877 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 -3.0675 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 2.2808 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 0.9802 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 1.9936 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.9478 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 -0.3382 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -0.4279 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -2.2275 1.0161 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 1 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 1 0 31 32 2 0 31 33 2 0 31 34 1 0 29 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 23 14 1 0 36 25 1 0 23 17 1 0 38 18 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 13 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 17 59 1 0 18 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 1 22 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 29 76 1 6 34 77 1 0 35 78 1 0 35 79 1 0 36 80 1 1 37 81 1 0 37 82 1 0 38 83 1 1 39 84 1 0 M END