HMDB0002579 RDKit 3D Glycochenodeoxycholic acid 3-glucuronide 95 99 0 0 0 0 0 0 0 0999 V2000 6.3027 -1.4182 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -0.6379 -0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7745 0.7512 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 1.0174 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 0.6236 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 0.3766 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4745 0.4997 -1.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 0.1118 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2759 1.0343 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6679 2.0589 0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5076 0.7588 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.8173 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -0.2416 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 0.9394 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.1560 0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6465 0.6794 0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1882 -0.5960 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5328 -1.3587 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -1.7185 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.4792 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9614 0.3151 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -0.3191 -0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7113 0.0546 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.6173 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -1.4354 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -0.2752 -0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7184 -0.6308 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 0.1139 -0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4709 0.8187 0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7441 1.1286 0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3851 2.1915 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7772 2.7141 2.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6569 2.6140 1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6122 -0.1196 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6765 -0.0395 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7291 -1.3034 0.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0441 -1.6292 1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6978 -0.8918 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2588 -0.3937 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 0.2445 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 0.6937 0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3285 0.9378 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 1.6353 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5758 2.2984 2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -2.3902 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -1.7369 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 -0.9374 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -1.1263 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 1.5028 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 1.1500 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 0.6887 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 2.1657 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3806 0.6972 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6307 -0.8873 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4852 -0.0103 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6461 0.6371 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -1.9564 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 0.0851 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -0.9063 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 1.7364 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 1.2720 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.7385 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.1169 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -1.2523 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.3332 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -0.8134 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -2.1366 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -2.4792 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 1.3984 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.0361 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 0.0717 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.7144 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -0.8771 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 0.4854 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -2.4569 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -1.8907 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -1.2481 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -2.3978 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 0.5281 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 0.8314 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7411 1.4839 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5004 2.1072 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9596 -0.1987 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4970 -0.6963 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3027 -2.1654 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5085 -2.4529 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1298 -1.8136 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 -1.0979 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -0.4581 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.1641 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.6724 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 1.6116 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 0.0235 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 2.4540 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 2.9790 1.6010 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 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 26 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 20 12 1 0 41 22 1 0 20 15 1 0 38 28 1 0 43 16 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 6 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 11 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 1 16 63 1 6 17 64 1 1 18 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 21 69 1 0 21 70 1 0 21 71 1 0 23 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 6 28 80 1 6 30 81 1 6 33 82 1 0 34 83 1 1 35 84 1 0 36 85 1 6 37 86 1 0 38 87 1 6 39 88 1 0 40 89 1 0 40 90 1 0 41 91 1 6 42 92 1 0 42 93 1 0 43 94 1 6 44 95 1 0 M END