HMDB0000811 RDKit 3D Murocholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.8753 -0.5035 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -0.4850 -0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1368 -1.3863 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -1.5973 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 -0.3624 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -0.3825 3.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.8436 1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -0.9470 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5357 -0.9724 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -0.3124 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -0.6345 0.9343 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8783 0.0398 0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8405 -0.5790 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -0.5124 1.2958 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0767 -0.3464 2.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 0.6685 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9740 0.5688 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 1.5462 -1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6834 1.4066 -1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 1.2259 -2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 0.3213 -2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 0.7256 -0.7924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0725 2.1375 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.2897 -0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5429 -0.3904 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -0.9771 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.2951 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5419 1.1568 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -0.3792 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -1.5119 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 0.3382 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 0.5423 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -0.8800 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -2.3449 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -2.0901 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 -2.2544 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 1.6845 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -2.0378 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -0.3667 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -1.9815 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 0.7513 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.8006 3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -1.7386 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 1.1125 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -1.6714 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -0.1426 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 -1.4763 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 -1.0453 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 1.5805 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.4780 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 0.7061 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 2.5702 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 2.2400 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 2.1671 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 0.6929 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.7205 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 0.4062 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 2.2308 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.6050 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 2.7654 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -1.2814 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -1.0841 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 0.5518 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.9002 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -2.0614 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 1.3628 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 1.5668 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.7054 0.1283 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 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 8 1 0 27 11 1 0 24 12 1 0 22 16 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 1 13 45 1 0 13 46 1 0 14 47 1 6 15 48 1 0 16 49 1 1 17 50 1 0 17 51 1 0 18 52 1 1 19 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 21 57 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 1 25 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END