HMDB0002642 RDKit 3D Ursodeoxycholic acid 3-sulfate 72 75 0 0 0 0 0 0 0 0999 V2000 -4.3014 -0.8624 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 -0.6632 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5292 0.2104 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 0.6418 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2170 1.4492 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7259 1.6201 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 1.9911 2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -0.0740 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0914 0.0442 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -0.5828 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -0.1467 0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4512 -0.5578 0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2932 -0.2768 1.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7931 -1.0851 2.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.8412 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -0.0689 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -0.4205 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 0.7087 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5727 0.5990 -0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 1.9873 -0.2696 S 0 0 0 0 0 6 0 0 0 0 0 0 6.5478 2.4425 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 3.0488 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 1.7131 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 0.6519 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 0.8629 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -0.1379 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3675 -1.5015 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.3425 -0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0547 0.5025 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.2808 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -0.7133 -0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9120 -2.1929 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 -1.4173 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -1.5062 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 0.0518 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -1.6576 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 1.1396 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -0.2444 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 1.3281 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -0.1762 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0614 2.9910 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 1.0046 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 1.0774 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 -0.4770 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.6587 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -0.0850 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.9667 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -1.5720 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 0.7804 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.0271 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -1.8897 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.6996 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.0208 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -0.4589 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -1.4030 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 1.6498 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 1.9055 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 1.4981 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -0.2745 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 0.8663 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 1.8760 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -1.5141 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -1.6688 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -2.3159 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.3250 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 1.6069 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.2555 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.1935 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 0.3429 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -2.4551 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -2.7794 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -2.6226 0.4991 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 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 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 2 0 20 22 2 0 20 23 1 0 18 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 31 8 1 0 31 11 1 0 28 12 1 0 26 16 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 6 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 11 47 1 6 12 48 1 6 13 49 1 1 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 18 56 1 1 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 27 62 1 0 27 63 1 0 27 64 1 0 28 65 1 1 29 66 1 0 29 67 1 0 30 68 1 0 30 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 M END