HMDB0000626 RDKit 3D Deoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 -4.4938 0.5484 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 0.5752 0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3363 0.2742 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 1.3774 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 1.1848 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1053 0.2213 -2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3240 2.0618 -1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.2157 1.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5084 -1.6665 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -2.2898 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -1.1021 0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0333 -1.3209 0.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9758 -2.0248 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -1.2434 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.6645 0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6375 0.5921 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 1.1916 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6763 2.5841 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 0.9456 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 1.0759 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -0.1633 -0.6991 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8350 -1.2306 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.0622 0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7533 0.9375 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 1.0519 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5349 1.7428 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.2698 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -0.9905 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 0.1606 2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 -0.2070 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 1.5402 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.6607 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -0.6719 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 0.3855 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 2.3363 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 1.3617 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2827 1.9146 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 0.2383 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -2.1804 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -1.7972 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -2.7657 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 -3.0447 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -0.5424 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.8292 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -2.2674 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -3.0287 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.4895 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -1.9626 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -1.3655 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.3044 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 1.3163 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 0.7712 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 2.9068 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 1.6526 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.0711 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 2.0021 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 1.1298 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -1.0530 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -1.0955 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -2.2439 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 0.5070 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.9545 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.6012 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 1.6743 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 2.6433 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -0.3403 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -1.7599 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -1.5907 -1.1043 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 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 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 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 6 27 8 1 0 27 11 1 0 23 12 1 0 21 15 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 6 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 1 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 1 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 0 16 51 1 0 17 52 1 6 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 1 24 62 1 0 24 63 1 0 25 64 1 6 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END