HMDB0000637 RDKit 3D Chenodeoxycholic acid glycine conjugate 75 78 0 0 0 0 0 0 0 0999 V2000 2.5582 -0.6745 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.4594 -2.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0093 0.6899 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -0.5049 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -0.2186 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 0.9041 -0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7268 -1.1816 0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0818 -0.9169 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 -2.1235 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -3.1413 1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 -2.1175 1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 0.3457 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8858 1.6034 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 2.0424 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 0.8088 0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7521 0.9046 0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2404 -0.5186 0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6889 -1.3804 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -1.2035 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 0.2014 -1.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3098 1.0387 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -0.6171 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2982 -1.4925 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -1.2172 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -1.3138 1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 -0.0723 1.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4397 0.8377 2.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8551 0.6219 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 0.7413 0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8229 1.6764 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 1.8585 1.1799 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6868 1.8442 2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.6217 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -1.6736 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -0.6949 -3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 1.3898 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 1.5479 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 0.9337 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -1.3935 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.7914 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -2.1226 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 -0.6212 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0897 -0.0606 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 -1.2786 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -0.4980 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 2.4469 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 1.4365 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 2.3367 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 2.9253 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 0.0713 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 1.2264 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -0.8576 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -1.2906 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -2.4544 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -1.7736 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -1.7420 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 0.5960 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 2.0942 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 1.1598 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -1.7018 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -2.4645 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 -0.8998 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -0.7262 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 -2.2714 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 -1.4734 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -2.2371 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 -0.3773 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8827 1.6490 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 1.6723 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 0.1902 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 1.1295 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 1.2567 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 2.6322 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 2.8923 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 1.0034 2.5882 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 6 17 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 20 12 1 0 29 22 1 0 20 15 1 0 31 16 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 1 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 1 16 51 1 6 17 52 1 1 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 21 57 1 0 21 58 1 0 21 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 27 68 1 0 28 69 1 0 28 70 1 0 29 71 1 6 30 72 1 0 30 73 1 0 31 74 1 6 32 75 1 0 M END