HMDB0002504 RDKit 3D 3-Sulfodeoxycholic acid 69 72 0 0 0 0 0 0 0 0999 V2000 -4.3926 -0.6734 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 0.3280 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6907 -0.2904 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 -0.8436 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 0.1226 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 1.3418 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4906 -0.2692 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 1.0511 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8544 1.7821 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.2661 2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 0.9456 0.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7928 0.2081 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.2026 -1.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0011 1.4816 -1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.4721 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -0.0273 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3589 -0.0124 1.1587 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2757 0.3125 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.6393 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -0.1688 0.8357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2545 0.7372 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 0.1117 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7605 0.9904 -1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 0.3486 -1.7576 S 0 0 0 0 0 6 0 0 0 0 0 0 8.3108 1.4430 -1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 -0.5631 -2.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -0.5199 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.1819 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -1.2496 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -0.8612 -0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9501 -2.1882 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4805 -0.8222 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -1.6501 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -0.3546 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 1.1051 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.5007 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -1.1087 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2020 -1.6564 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -1.4000 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8923 -0.3633 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 1.8024 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 2.8864 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 1.6670 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 0.3904 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 2.1300 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 1.8442 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.8261 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -0.3569 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 1.5279 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -0.2343 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.5719 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 1.0209 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -1.0159 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -0.4666 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.2267 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 0.5332 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 1.7440 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -0.9772 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 1.1126 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 1.6087 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -0.8569 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -0.1330 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 0.7250 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -0.6077 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.1078 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -1.6731 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.0266 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -2.1595 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.4884 0.3845 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 13 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 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 22 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 12 8 1 0 30 16 1 0 17 11 1 0 30 20 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 1 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 7 40 1 0 8 41 1 6 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 6 12 47 1 0 13 48 1 6 14 49 1 0 15 50 1 0 15 51 1 0 16 52 1 6 17 53 1 1 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 1 21 59 1 0 21 60 1 0 22 61 1 1 27 62 1 0 28 63 1 0 28 64 1 0 29 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 M END