HMDB0000478 RDKit 3D Allodeoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.3505 -1.7850 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -0.3988 -0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9427 -0.0590 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -0.1197 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -1.4086 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -1.6810 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -2.3917 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 0.6738 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 0.8341 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 0.7082 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 0.1145 0.7687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7426 0.3204 0.9521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2197 -0.7999 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -0.6947 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -0.6092 0.8121 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9266 -0.5069 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 -0.7075 -0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5389 -2.0120 -0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 0.3236 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 0.3472 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 0.4590 -0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0852 1.8444 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 0.1370 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8628 0.8379 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 0.2870 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3574 -1.0994 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 0.8223 -0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9199 2.3097 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.3383 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 -1.9189 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -2.4034 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -0.4252 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -0.8095 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 0.9124 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 0.1856 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 0.6025 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 -3.2854 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.6329 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 0.0421 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 1.8342 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.6885 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 0.0217 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -0.9587 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 1.2566 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.7930 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.6486 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 0.1321 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -1.6354 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -1.5886 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 -1.3202 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 0.4898 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -0.5245 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -2.3323 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 1.3016 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 0.0330 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 1.2431 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.5883 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 2.2299 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 1.8951 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 2.5151 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -0.9684 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 1.9210 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 0.5292 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 0.5986 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -1.3592 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 2.8072 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 2.7767 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 2.5032 0.2331 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 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 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 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 6 12 44 1 1 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 1 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 6 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