HMDB0000698 RDKit 3D Lithocholic acid glycine conjugate 74 77 0 0 0 0 0 0 0 0999 V2000 3.2846 3.0246 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 2.1994 -0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3179 1.6215 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 0.6959 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 0.2184 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.6204 2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 -0.6739 1.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.1527 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 -2.0609 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1965 -2.2830 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -2.6885 2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 1.4436 -1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8125 0.4639 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -0.2509 -2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 0.3528 -1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6834 -0.4178 -1.1539 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6665 -0.3050 -2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -0.9487 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -0.5833 -0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3506 0.6996 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 0.7173 0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2463 2.0306 1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -0.2020 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 -0.0146 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -0.5424 0.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0568 -1.9699 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 0.3019 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4737 0.6735 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 1.5377 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 0.6847 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9338 -0.5910 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 3.8972 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 3.4297 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 2.4004 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 3.0564 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 2.4339 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 1.0738 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -0.2424 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.1568 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -0.9827 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -0.3004 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -1.6419 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 -3.5837 3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 2.2221 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 1.0166 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.2757 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.0104 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -1.3353 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 1.3302 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -1.4923 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.7380 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.8766 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -0.6161 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -2.0522 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -1.3929 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 1.6004 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 0.6807 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2827 0.4560 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9362 2.0967 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1171 0.1817 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 -1.2438 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -0.5636 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 1.1011 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -2.0163 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.4213 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -2.5615 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 1.2695 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 1.3253 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -0.1737 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 1.9147 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 2.3660 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -0.5709 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.9442 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -1.3963 0.0369 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 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 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 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 12 1 0 30 15 1 0 27 16 1 0 25 19 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 1 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 11 43 1 0 12 44 1 6 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 6 16 50 1 1 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 1 20 56 1 0 20 57 1 0 21 58 1 6 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 27 67 1 6 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 M END