Ursodeoxycholic acid 3-sulfate.mol Mrv0541 02231219332D 38 41 0 0 0 0 999 V2000 3.0902 3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 2.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 4.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -2.5120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1727 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -2.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0292 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -2.5120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3148 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -0.1946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4393 0.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8559 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -0.4495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4859 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0292 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -1.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7437 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -3.7495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -3.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -3.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 0.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 1 0 0 0 17 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 8 28 1 0 0 0 0 10 28 1 0 0 0 0 28 29 1 1 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 30 31 1 0 0 0 0 12 30 1 6 0 0 0 21 35 2 0 0 0 0 25 36 1 6 0 0 0 6 37 1 6 0 0 0 10 38 1 1 0 0 0 2 21 1 0 0 0 0 M END