HMDB0000381 RDKit 3D Allolithocholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 4.7202 -1.2782 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -0.3902 -0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3135 1.0131 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 1.0940 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 2.4510 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 3.4450 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4639 2.6240 -1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -0.6650 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -2.1757 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -2.3233 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -1.0808 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -0.6778 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -1.8636 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -1.2944 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -0.6712 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1117 -0.2922 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 0.0200 -0.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0588 -1.1999 -1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 0.7830 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 0.7390 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 0.5582 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6194 1.7348 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.5584 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 1.1336 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 1.2134 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.0243 0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6792 0.2202 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7954 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -2.0406 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -0.6883 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -0.7043 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 1.1732 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 1.8190 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 0.8777 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 0.3040 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7714 1.9227 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.3893 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -2.6445 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -2.6165 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -3.1879 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -2.4974 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.1348 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -0.5412 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -2.4056 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -2.5472 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -2.0710 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -0.4740 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -1.4287 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -1.2213 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 0.4673 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 0.5768 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 -0.9591 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 0.4384 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 1.8674 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 1.6611 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -0.1870 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 1.5633 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.5965 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 1.9905 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 1.3592 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 0.6420 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 2.2056 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 2.1483 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 1.3356 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.6960 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 1.0140 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 0.6162 1.6091 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 1 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 7 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 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 0 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