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Showing structure for BMDB0003247 (20-Hydroxy-PGE2)
5283034 -OEChem-09032120383D 58 58 0 1 0 0 0 0 0999 V2000 4.8340 -1.7474 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 2.2872 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -4.2791 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 0.0004 2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 1.7032 -3.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 3.5229 -2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -0.6680 0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5873 0.7498 0.5635 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1757 -0.4983 -0.7641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0273 0.4670 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 1.2909 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 0.7697 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -1.2443 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.3889 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 2.0715 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.0390 -1.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2922 -3.2953 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -1.9977 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.5075 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -2.2728 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 1.7301 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 -0.9786 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 2.4581 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1456 -1.2400 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.6790 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 2.4123 -2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -1.3279 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.3504 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -0.0889 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 1.0963 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -0.0527 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.0167 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.4874 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -0.6941 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -2.9298 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -1.5817 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 2.7256 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -2.4158 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -3.9867 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -3.8100 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.5045 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -1.3167 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 3.4756 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -2.9416 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 -2.7903 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 1.5431 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.7506 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -0.2890 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -0.4630 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -4.6570 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 3.4328 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 2.6738 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -1.8778 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -1.7203 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.7336 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 1.4687 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5221 -0.1968 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 2.1846 -4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 36 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 50 1 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283034 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 107 53 57 75 37 36 45 49 103 12 91 54 100 50 104 35 26 83 105 25 9 43 72 20 70 81 62 66 2 94 6 38 10 31 69 77 47 29 98 30 78 14 95 87 40 21 19 109 92 101 102 108 8 7 89 79 60 11 68 41 90 71 55 106 61 64 18 59 56 93 32 73 82 22 88 44 51 39 99 80 42 76 96 15 84 17 52 3 33 34 67 97 5 85 86 74 24 28 27 48 58 46 16 13 4 63 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.06 11 0.45 12 0.14 13 -0.29 14 -0.29 15 -0.29 16 0.42 19 -0.29 2 -0.57 21 0.14 24 0.28 25 0.06 26 0.66 3 -0.68 34 0.15 35 0.15 36 0.4 37 0.15 4 -0.68 43 0.15 5 -0.65 50 0.4 57 0.4 58 0.5 6 -0.57 7 0.14 8 0.06 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 17 18 20 22 hydrophobe 4 19 21 23 25 hydrophobe 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00509CDA00000001 > <PUBCHEM_MMFF94_ENERGY> 26.0952 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.032 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 16587738772188605969 12422481 6 18261691332454781945 12788726 201 16950004742416820577 13402501 40 18342469135842977731 144659 39 18043230388864927337 14932701 244 16588864727613927596 1813 80 17823142396564055665 20567600 347 17616480218252844093 20587220 17 17417257520620895489 20764821 26 18200860821050520931 21421861 104 18411694422973568378 238 59 17982989198898056159 4409770 3 18341602738039474454 5283178 26 18272093858914411495 58260988 393 16950280736667302929 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 9.6 4.75 2.91 0.15 1.96 1.58 0.18 -3.9 -1.93 2.67 -4.28 -2.72 4.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 978.611 > <PUBCHEM_SHAPE_VOLUME> 300 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003247 (20-Hydroxy-PGE2)
