HMDB0000518 RDKit 3D Chenodeoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.9687 1.7666 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.2701 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9494 -0.3652 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.0316 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 -0.4122 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -1.0154 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 -0.0987 1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -0.2422 -0.9008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5885 -1.7702 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -2.1924 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -0.9554 -0.6534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -0.9087 0.1001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5782 0.3982 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6813 1.5813 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 1.4325 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.1255 -0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4456 -0.0403 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.5936 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8119 1.4667 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 1.2321 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 1.6660 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 0.6033 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0252 0.3941 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -0.6704 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -0.6998 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2424 -1.8223 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -2.0124 -0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5276 -2.0228 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 2.1383 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 2.2557 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 2.1962 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 -0.0091 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -0.0423 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.4857 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 1.0294 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 -0.6221 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 0.8182 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 0.0707 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -1.9872 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -2.2547 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -2.9373 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -2.7152 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -0.7279 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -0.9943 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.3346 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 2.4487 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 1.8897 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 1.5467 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.2542 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 0.4629 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 0.4329 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.1012 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 1.5172 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 2.5169 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 1.0025 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 2.1343 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 0.5118 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 2.5628 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 2.1124 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0472 1.0619 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4816 -0.3093 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -1.4490 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -1.0404 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -1.0158 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 -1.6492 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -2.7510 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -3.0209 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.4553 -2.3389 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 1 13 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 16 8 1 0 25 18 1 0 16 11 1 0 27 12 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 6 12 44 1 1 13 45 1 6 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 17 50 1 0 17 51 1 0 17 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 1 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 1 26 65 1 0 26 66 1 0 27 67 1 1 28 68 1 0 M END