HMDB0000400 RDKit 3D 3,7-Dihydroxy-12-oxocholanoic acid 67 70 0 0 0 0 0 0 0 0999 V2000 4.7711 0.0234 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 0.2895 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3507 -0.1119 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 0.6838 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 2.1271 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.7369 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 2.8954 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -0.3836 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5962 -1.8826 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.3443 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -1.0941 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0423 -1.1806 -0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5809 0.1992 0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7217 1.0690 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 1.0594 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 2.0726 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.2753 0.3054 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3443 -1.0062 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 0.0365 0.7233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9390 -1.0528 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 1.2710 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 2.3127 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 1.7009 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4423 2.7121 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 0.6212 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -0.4801 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3300 -1.6871 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -1.7258 -1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4886 -1.1013 -2.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -0.1305 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.9288 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 0.8734 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.3781 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -1.1808 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 0.0167 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 0.5358 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 0.3427 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 3.3949 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 0.0216 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 -2.1162 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -2.3918 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -2.8195 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -3.0525 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.5408 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -1.8743 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 0.6942 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.8117 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 2.1156 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -1.7453 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -0.2276 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -1.5776 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -0.8265 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.0447 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.0267 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.6874 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 0.9862 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 3.0896 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 2.8368 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 1.2205 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 2.7448 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.0589 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 0.1511 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -0.7711 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -2.6236 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -1.7668 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -2.7890 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -1.0111 -3.1009 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 2 0 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 17 8 1 0 26 19 1 0 17 11 1 0 28 12 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 1 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 6 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 6 12 45 1 1 13 46 1 6 14 47 1 0 14 48 1 0 18 49 1 0 18 50 1 0 18 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 1 24 60 1 0 25 61 1 0 25 62 1 0 26 63 1 1 27 64 1 0 27 65 1 0 28 66 1 6 29 67 1 0 M END