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13 11 19 2 1 6 2 14 12 31 2 1 11 5 16 18 38 1 1 14 6 22 23 43 1 1 21 1 20 18 57 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 7.5979 -0.7991 -0.1291 1.9365 3.4996 -2.2878 1.3767 -0.3782 1.149 -0.8821 4.1473 -2.3226 4.0538 -3.2974 -0.4318 3.6605 2.1688 5.6804 3.8484 5.5808 6.1772 -4.7542 -3.153 -5.2251 -6.6531 -7.1502 -7.096 -6.3173 -0.3973 1.7496 -2.5163 -0.7284 -0.783 1.4519 1.3968 -0.8483 -0.4699 3.81 -2.6602 -3.0061 3.6823 3.6854 -3.1218 0.6504 -0.8446 -0.8024 3.9693 4.1218 1.7362 6.0686 6.1114 4.9143 3.3053 3.604 5.9854 5.9051 5.9108 -5.4263 -4.8854 -3.0376 -4.0476 -2.3335 -4.5526 -5.1497 7.8487 -6.7136 -7.331 -8.1922 -7.6019 -7.6042 -6.0708 -6.2871 -6.762 -5.2889 -1.3305 0.6964 0.8139 -0.4357 -0.3614 0.7557 0.7779 -0.6497 -0.7485 1.9752 0.1339 1.8446 -1.7759 1.0017 1.8592 1.5438 1.6685 0.0643 0.5915 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ncbi.nlm.nih.gov 2009.12.11 000100C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14979949272579012506 10554248 39 12036267516952234305 10693767 8 18041272184594863170 11135926 11 17313108510271786491 11578080 2 18128820927453834120 11646440 116 13326853327264264586 12011746 2 16877952624488490496 12035758 1 14549018792933305781 12166972 35 18413108372418141385 12236239 1 18341337720818376796 12596602 18 17704352169210061577 12838862 33 17458344170206742564 13540713 4 16662634287690822649 13668630 136 18334858329293161423 13782708 43 18273214166478688939 13914758 101 12757147965985625888 14068700 675 18411700967512021384 14251764 18 10519695683879143265 14849402 71 11023526022198759075 14931854 50 16588028966165237178 15183329 4 17240477005935028777 15188451 53 17917989486580007141 15196674 1 17531536361054430332 15238133 3 10953459652102147270 15320294 125 18059852901024004447 16728433 281 14201668702758572487 16994733 274 11819290983227882878 18222031 100 18113898256055641080 200 152 18261962859686173073 20028762 73 18410009918655122438 21267235 1 17531828869559427568 21279426 13 17022908977424280097 21424621 283 11169909481429590453 21521239 73 18113897195536276939 21637258 2 18202279208662692453 21781051 124 15697726995084849652 22122407 14 8862650348447499719 221357 26 17749394732968998052 2215653 11 17385446518091762104 22393880 68 16733269049019911939 23522609 53 18121532139513068724 23559900 14 17095816489582151832 23569914 152 16449213303897925791 23569943 247 17624993634125210678 23576562 1 16298961986087477575 2838139 119 14056988439479618159 3009799 131 16515402971617666037 335352 9 17603598403897605744 350125 39 17604161324266700308 3633792 109 18113057125223214453 392239 28 15841550812732227655 397830 11 16916770920797902971 4015057 19 17968105269624658009 4340502 62 13470689243634023364 439807 62 18337955718759534335 465052 167 16917066672219440464 5104073 3 14116974426056487079 59755656 215 16805323275471143704 6086070 43 18339073800839727561 7495541 125 17346596404696439225 999808 66 16272209678382332983 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 18.55 2.19 1.88 10.55 0.38 0.24 14.28 -6.86 0.91 -0.47 1.39 -0.11 -2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 49 0.15 65 0.4 7 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 13 18 20 21 rings 28 8 8 0 0 0 0 0 1 1