HMDB0002163 RDKit 3D Trihydroxycoprostanoic acid 81 84 0 0 0 0 0 0 0 0999 V2000 4.2701 5.3995 3.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 5.3003 2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 6.4539 3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 4.0028 3.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 3.9617 2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 2.6834 2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.3873 1.9902 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8659 3.5362 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 1.9360 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4261 2.6828 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 1.6646 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.3971 -1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4256 -0.8662 -1.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7443 -2.0095 -0.7727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2917 -1.8302 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -0.5266 1.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2183 -0.5526 1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.5712 0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2066 0.6386 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -3.3543 -1.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2205 -3.4181 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -4.3855 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -5.7975 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -5.9646 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7166 -7.1244 -2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -4.8060 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -3.5328 -2.6658 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0144 -3.5905 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -4.5990 -4.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -2.5601 -4.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -2.4093 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -1.0557 -2.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3353 -0.1145 -2.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 5.2251 4.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 4.5866 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 6.3988 3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 5.3275 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 6.5706 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 7.3963 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 6.2461 4.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 4.0001 4.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 3.1319 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 4.7865 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 4.1407 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 2.8086 3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 1.8174 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.5431 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 3.8780 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 4.3390 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 3.1109 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.7060 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 3.5060 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 3.1321 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.9944 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 1.5593 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 0.4390 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -0.8001 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -2.0788 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -1.9062 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -2.6294 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -0.4442 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -1.4357 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 1.6543 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -0.0495 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 0.2439 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -2.5387 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -3.4694 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -4.3666 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -4.3006 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -4.1328 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -6.2804 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -6.3847 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -6.0944 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -7.3737 -3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -4.9681 -3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -4.6594 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -2.3081 -5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -2.4963 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -2.5809 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -0.8612 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -0.5015 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 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 16 18 1 0 18 19 1 6 14 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 6 28 29 2 0 28 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 18 9 1 0 27 20 1 0 18 12 1 0 32 13 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 1 8 48 1 0 8 49 1 0 8 50 1 0 9 51 1 6 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 1 13 57 1 6 14 58 1 1 15 59 1 0 15 60 1 0 16 61 1 1 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 21 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 24 73 1 6 25 74 1 0 26 75 1 0 26 76 1 0 30 77 1 0 31 78 1 0 31 79 1 0 32 80 1 6 33 81 1 0 M END