HMDB0006898 RDKit 3D Chenodeoxyglycocholic acid 75 78 0 0 0 0 0 0 0 0999 V2000 2.7180 -0.4015 -2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 0.6896 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 0.9719 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.2341 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 0.1928 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 1.3635 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 -0.7694 0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -0.4315 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 -1.5907 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4341 -2.6953 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3393 -1.5459 2.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.3001 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.3872 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 1.4314 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.1053 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -0.2154 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.8186 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -0.6773 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.9258 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.2158 -0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0361 1.5324 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -0.4871 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1316 0.2278 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -1.7609 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 -1.6957 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 -0.4439 0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8140 -0.5379 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 0.7339 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 0.3073 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 1.5011 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.8968 1.7639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0028 0.4441 2.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -0.5167 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.3963 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -0.1381 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 1.6054 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 1.8561 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 1.2304 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.6702 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -1.0408 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -1.7475 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 -0.0148 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2821 0.3817 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0778 -1.0442 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -0.6517 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 1.0822 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 2.3491 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.5304 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 2.3090 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.6379 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -1.0328 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -1.9546 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 0.2989 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -1.4471 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -1.0631 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -1.8822 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 2.3464 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.3762 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 1.8918 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 1.2110 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 -0.3849 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.3747 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -2.0384 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -2.6009 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5866 -2.5349 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 -1.8740 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2063 -0.3380 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4308 0.2415 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 1.5566 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2228 1.1665 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 -0.3484 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.2380 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 1.9869 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.6670 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -0.4121 3.1759 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 0 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 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 0 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 0 30 72 1 0 30 73 1 0 31 74 1 1 32 75 1 0 M END