HMDB0002580 RDKit 3D Taurolithocholic acid 3-sulfate 82 85 0 0 0 0 0 0 0 0999 V2000 3.2696 -2.8216 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.5619 -1.7317 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4422 -0.3910 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -0.4136 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 0.7810 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.5821 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 1.0289 -0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 2.1569 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 2.2489 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 0.8319 2.1160 S 0 0 0 0 0 6 0 0 0 0 0 0 7.3275 -0.3750 1.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5765 0.6323 1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 0.9892 3.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -1.3676 -1.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6104 -2.4316 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.5781 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -1.3397 -1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9739 -1.1427 -0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3576 -1.5475 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -1.4172 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 0.0102 0.9631 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6587 0.4418 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 1.8805 0.8252 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2487 2.1067 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3357 2.5834 1.5121 S 0 0 0 0 0 6 0 0 0 0 0 0 -9.7147 2.5492 0.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9557 3.9746 1.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 1.5344 2.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 2.6958 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.8700 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 0.9128 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7761 1.8574 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 0.3501 -0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7112 0.4932 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -0.1559 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -1.3292 -0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5098 -2.6566 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -3.7397 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -2.8518 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -2.9509 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -1.5340 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 0.5820 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -0.3743 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 -1.3080 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -0.3854 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5556 0.3316 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 3.1328 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7085 2.1588 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 2.4427 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0916 3.1250 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7428 1.3342 4.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -0.4033 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -3.3710 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -2.0850 -3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -3.5137 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -2.5269 -2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -0.4827 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -1.6253 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 -2.6333 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -1.0142 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -1.8996 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -2.0443 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.0202 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 0.2243 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 -0.1728 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 2.0996 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0617 1.1874 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 3.1778 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 3.5604 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.3501 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 2.5723 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 2.7180 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 2.3584 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 1.3407 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.8685 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 0.0456 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 1.5731 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -0.4607 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 0.6291 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -3.0889 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -3.4421 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -2.5659 1.0999 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 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 14 1 0 36 17 1 0 33 18 1 0 31 21 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 6 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 13 51 1 0 14 52 1 6 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 6 18 58 1 1 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 1 22 64 1 0 22 65 1 0 23 66 1 1 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 0 30 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 33 75 1 6 34 76 1 0 34 77 1 0 35 78 1 0 35 79 1 0 37 80 1 0 37 81 1 0 37 82 1 0 M END