HMDB0000505 RDKit 3D Allocholic acid 69 72 0 0 0 0 0 0 0 0999 V2000 3.9605 1.1414 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -0.0506 -0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0527 -0.8941 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -0.2243 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 0.9490 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 0.7671 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 2.2665 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.7577 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4759 -2.0345 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -2.4346 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -1.3047 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9965 -0.9589 0.3371 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4513 0.3267 -0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5527 1.4811 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.0930 -0.6195 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6252 0.8222 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -0.1289 0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2523 0.0099 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 0.5919 0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1878 0.5823 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 1.9683 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 2.1464 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 1.0555 -0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8451 1.2010 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -0.3356 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -0.4048 -0.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1191 -1.7663 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 -2.0482 0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3175 -3.1758 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 1.0978 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 2.1165 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 1.1371 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 0.4335 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -1.2073 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -1.8784 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 0.0800 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -0.9955 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 2.5660 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -1.1480 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -2.8078 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -1.8202 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -2.7730 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -3.3326 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -1.3669 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -0.8277 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.1211 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 2.2802 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 1.9595 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 1.9139 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 1.6774 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 0.3554 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 0.7215 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -0.9517 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.1771 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 0.5629 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 1.5788 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 2.7010 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 2.0367 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 2.3625 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 3.0891 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 1.1888 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 2.1583 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.7478 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -0.9953 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -0.0142 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -2.5047 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.0795 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -2.3883 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -4.0050 -0.0005 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 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 17 8 1 0 26 19 1 0 17 11 1 0 28 12 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 1 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 6 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 6 12 45 1 1 13 46 1 6 14 47 1 0 14 48 1 0 15 49 1 6 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 1 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 6 27 66 1 0 27 67 1 0 28 68 1 1 29 69 1 0 M END