HMDB0000476 RDKit 3D 3-Oxo-4,6-choladienoic acid 61 64 0 0 0 0 0 0 0 0999 V2000 3.0650 -0.3322 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 -0.8635 0.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6072 -0.9021 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 0.2844 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 1.0876 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 0.8368 2.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 2.3013 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.3160 -0.1088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3895 -0.8504 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.9809 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -0.1785 -1.2118 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2537 -0.5002 -1.1677 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9139 -0.5248 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -0.1795 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.2276 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 0.4395 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 0.8396 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 0.4405 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 1.7556 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 1.4965 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 0.3958 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4239 -0.9171 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 0.6812 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0041 1.1895 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.3713 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 -0.5615 0.1634 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4073 -1.9615 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -0.6379 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 0.7475 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -0.8757 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -1.9678 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -1.6010 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4835 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 0.9524 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.0967 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 2.9287 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 0.7962 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -1.8681 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -0.1247 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.0283 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -0.5014 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.8880 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -1.4628 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -0.8051 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -0.1843 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.3147 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 2.7879 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 1.7447 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 2.4700 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 1.2516 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 -0.8735 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -0.9245 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -1.7872 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 1.4903 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 2.2351 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 1.4031 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -0.1964 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 1.0789 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -2.6759 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -1.9261 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -2.3473 1.3203 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 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 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 26 27 1 1 26 8 1 0 26 11 1 0 23 12 1 0 21 15 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 1 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 7 36 1 0 8 37 1 6 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 6 12 43 1 1 13 44 1 0 14 45 1 0 16 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 22 51 1 0 22 52 1 0 22 53 1 0 23 54 1 6 24 55 1 0 24 56 1 0 25 57 1 0 25 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 M END