HMDB0000385 RDKit 3D 12a-Hydroxy-3-oxocholadienic acid 62 65 0 0 0 0 0 0 0 0999 V2000 -4.1835 1.3168 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 0.2188 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8848 -0.8680 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -1.5572 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -0.7766 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 -0.8097 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 -0.0285 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.8336 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 1.8191 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 1.9559 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 1.1241 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 0.5872 1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 1.7626 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 1.8670 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 0.8382 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.9788 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -0.0549 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 -0.1600 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -0.9862 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -0.6886 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 -0.4328 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2256 -1.5188 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -0.5345 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 -1.0633 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -1.1243 0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1168 -1.4637 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 0.0267 0.9338 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2868 -0.4185 2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 1.6500 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8017 1.1496 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 2.2512 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -0.1872 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -0.4048 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -1.6840 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -2.4144 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -2.1516 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7028 0.3993 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 1.4607 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 1.5516 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 2.8455 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 3.0480 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 1.7408 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 1.7507 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 0.2316 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 2.5707 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 2.7728 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 1.9360 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -2.0392 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.7197 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 0.2438 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 -1.5890 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.8348 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -2.4246 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -1.1449 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -1.4245 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -2.1392 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -0.5807 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -2.0706 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.9553 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 0.1797 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.3976 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -1.4630 2.4914 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 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 0 12 44 1 0 13 45 1 0 14 46 1 0 16 47 1 0 19 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 22 52 1 0 22 53 1 0 22 54 1 0 23 55 1 0 24 56 1 0 24 57 1 0 25 58 1 1 26 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 M END