HMDB0000328 RDKit 3D 12-Ketodeoxycholic acid 66 69 0 0 0 0 0 0 0 0999 V2000 4.3475 0.6229 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -0.6680 0.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2189 -0.8838 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -0.8934 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2612 -1.9620 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -3.1189 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 -1.8091 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.9169 1.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9960 -0.8769 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 0.0554 2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.3265 1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1238 0.3655 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2386 -0.0942 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.4099 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 0.4496 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6736 -0.8006 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 -0.4389 -1.7187 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4679 -1.5375 -2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6381 0.6541 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 0.3440 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 0.6751 -0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4403 2.1569 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.1361 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4823 -0.2322 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.8682 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -1.8601 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.1831 0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4999 1.2429 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 0.4688 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 1.3250 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 1.1495 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.4603 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -0.0373 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.8828 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -1.0984 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 0.1083 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -1.3717 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -2.0090 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -0.4588 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -1.8454 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.1862 3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 1.1018 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -1.4329 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 1.4570 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 0.2726 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -1.2136 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -0.2874 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 1.3913 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 1.2886 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -1.6580 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.9945 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -0.0517 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -1.4141 -3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 0.6346 -3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 1.6503 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -0.7361 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 0.9513 -2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.6031 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 2.7186 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 2.3562 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -1.1963 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 0.7409 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -0.8970 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 1.8207 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.2645 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 1.8348 0.5498 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 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 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 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 1 12 44 1 6 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 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 1 24 62 1 0 24 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 M END