HMDB0000917 RDKit 3D Ursocholic acid 69 72 0 0 0 0 0 0 0 0999 V2000 -4.1465 -0.6340 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -0.8419 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8355 0.0278 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 1.4949 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 2.2449 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 3.5021 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 1.6286 1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -1.1726 -0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2319 -2.4839 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -2.1502 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -1.2205 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9218 -0.5172 -0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9456 -1.5234 -1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0133 -1.5231 -2.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -1.2141 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.2786 -0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9220 0.6392 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 0.0693 0.8367 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6982 -1.2701 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 0.2599 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.2170 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.9559 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2481 2.3231 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 0.1602 0.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2591 0.9816 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 0.3402 1.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0510 -0.7564 2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -0.2488 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4450 0.7342 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -1.2488 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 0.4280 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -0.8913 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.8652 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -0.3043 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -0.2090 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 1.8901 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 1.7968 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 0.6223 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -1.4877 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -3.3033 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -2.7952 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -1.7515 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -3.0635 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.7960 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 0.2630 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -2.5657 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -0.8895 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -1.7076 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.6225 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 0.6449 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 0.1169 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 1.7031 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 0.5813 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -1.4762 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -0.7166 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 0.7009 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 1.2177 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 2.2508 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 2.2591 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 3.0350 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.7352 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.6581 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 1.1387 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 2.0073 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 1.0388 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.4309 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 1.2745 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 0.2727 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 1.5044 -1.0754 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 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 8 1 0 28 11 1 0 24 12 1 0 22 16 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 1 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 6 13 46 1 1 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 6 17 51 1 0 17 52 1 0 18 53 1 1 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 1 25 63 1 0 25 64 1 0 26 65 1 1 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 M END