HMDB0000761 RDKit 3D Lithocholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 -4.5845 1.1135 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 0.1639 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4475 -0.3487 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -1.1291 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7699 -0.4645 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0685 -0.7898 -1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5646 0.5438 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 0.7612 -0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3905 2.1088 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 2.2981 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 1.0612 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0653 0.6768 0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0156 1.8183 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 1.3679 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 0.0672 0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0585 -0.2539 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -0.4885 -0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0186 0.7594 -0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 -1.4232 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.2924 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.9925 -0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9141 -2.2723 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -0.5774 -0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4718 -1.6412 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -1.2366 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.0367 0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5392 -0.0154 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 1.9102 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 0.6748 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 1.7285 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -0.7262 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 0.4329 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -1.0953 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -2.0104 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 -1.5838 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6554 1.3948 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 0.9552 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 2.9138 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 2.1607 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 3.1411 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 2.5324 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 1.1281 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 0.4237 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 2.4044 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 2.5083 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 1.2543 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 2.1650 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.2292 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 0.6665 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -1.0493 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.9377 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 1.2897 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 -2.4805 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -1.2236 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 -0.5554 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -2.2706 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -2.4979 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -3.1214 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -2.1332 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -0.3134 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -1.8788 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.6068 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -1.0515 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -2.0757 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -1.0798 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 0.4289 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.4978 2.0703 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 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 6 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 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 1 16 49 1 0 16 50 1 0 17 51 1 1 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 6 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 M END