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ncbi.nlm.nih.gov 2012.11.26 10165383 225 18202005400751816097 10190206 1 18267013045584122294 10290309 65 18335980849134744373 10369192 42 18261397740789988005 10675989 125 17903917760337006241 11007060 377 18199747118776972187 11135609 201 18411693318433496553 11135926 11 18338509729719578205 11621639 148 17617097349445960707 11991303 11 18263092153128570654 12293681 160 17989491813939260704 12342043 65 13253077304316631261 12788726 201 17830157357964408098 13383668 90 18059583550227890876 13757389 114 18191318263028734508 14068700 686 18408323264234523677 14713325 29 18261958552435154147 14790565 3 18409445878042966076 15400415 2 18410293571391001861 15664445 248 17838059199855981446 15927050 60 18412826880520498615 19246450 95 17830974050686017904 19319366 153 18342174419576830611 20505436 4 18060420184430316263 21033648 29 18341324595942061968 21133665 82 18408606938646557374 21756936 100 18338794623759437526 23559900 14 17905884773996938019 244849 19 17681020417042445945 24771750 20 18265629696990521398 25019877 29 18409174315729547127 3411729 13 18338238137605306495 376196 1 18272645762317650566 38695281 34 18410855443191334038 4058900 60 18336551521080394882 437815 12 9799690376980856033 4516262 110 18338795620667019789 5219985 13 18410008840744314836 5252454 2 18200864103044111457 5265222 85 18338242664617128068 5283173 99 18270115867966975992 550186 72 16755494843542418288 563151 40 18342461460731281199 563151 97 18409719660949872263 57724786 102 17982171111514881089 5776283 40 18193577591904895422 6697151 62 17252282234633986143 6700243 42 17403222499178157302 79837 15 18263641934337982299 9658208 31 18340766057125411472 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.6 14.54 6.65 1.3 6.4 8.98 0 -20.15 -0.23 -0.07 -0.04 -0.72 -0.08 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1494.423 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 67 70 7 61 30 45 77 59 62 37 38 71 26 3 57 75 47 35 56 60 48 44 14 40 73 74 18 64 55 33 76 36 50 52 51 66 49 32 29 69 39 21 65 72 58 19 63 23 42 15 43 11 10 34 53 16 22 31 8 13 68 9 12 17 20 46 25 24 5 54 4 41 28 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.68 10 0.28 11 0.41 12 -0.15 13 0.2 15 0.12 16 0.57 17 0.16 18 -0.14 2 -0.57 22 0.3 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 32 0.14 33 0.14 34 -0.14 35 0.14 4 -0.62 45 0.15 46 0.4 47 0.15 5 -0.48 57 0.15 58 0.15 59 0.15 6 0.37 60 0.15 61 0.15 62 0.15 63 0.15 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 2 acceptor 3 13 19 20 hydrophobe 3 3 4 11 cation 5 3 6 7 8 9 rings 6 18 23 24 25 26 29 rings 6 21 27 28 30 31 34 rings 6 4 11 12 14 15 17 rings 35 1 0 1 0 0 0 0 1 1