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35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 15357964639005516722 10290309 65 18199748042427634343 10299344 5 18272937136793045199 11315181 36 16732987531299288377 11524674 6 16200149906759193503 11963148 33 18408880758910767831 12166972 35 17240485835596993148 12236239 1 17676767583534036800 12516196 113 18202563990468809016 13073987 5 18335698278809277122 13668630 136 16370721509363031442 13673619 4 18413106177937851009 13914758 101 14418126301258982966 14118638 360 18334856069776477090 14251764 18 18411418431604022458 14556957 393 17167871841852634093 14849402 71 17631728412715706904 14856354 85 18334299799009183367 14933364 13 16630528436105121610 15131766 46 14690854779530930386 15183329 4 18408321103016933719 15301273 46 17632581530875149613 15419008 47 18060695091880363976 15461852 350 13334747838068488234 1577012 14 17603872148645528740 16087824 20 18265048047825815173 16110190 28 18130505340116755173 18335252 98 18343867706539309470 18608769 82 18343017805008903962 19377110 9 18114181895943548610 19427546 20 18114458956069127053 20157964 124 15357699695806372054 20281389 69 12679461971471867619 21150785 3 15574713612055876810 21267235 1 18410296916816467437 21792934 111 18411694405503652217 21792961 116 17821999892693168855 220451 1 13758350064531256684 22149856 69 18340781329248069824 22224240 67 17489867154630382407 22311459 1 18335701662890273282 22956985 138 17754728335428170034 23081809 10 17458631069126177132 23198884 109 14634865341210583085 23516275 137 15410076044054586126 23522609 53 18122095123936959029 23559900 14 16951132910224800049 23569917 315 17822574915747997450 23576562 1 11383247773758773746 249057 25 16950292775692665084 2747138 104 18409454712458339626 335352 9 18410006638380763845 3383291 50 18334858346320511435 34797466 226 18131075952798579124 350125 39 18411138026290816449 4325135 7 18260831501355678814 4938544 92 17988650628185142281 5104073 3 18196929981356248090 5219985 9 18260547844688828861 5283156 175 17603585218347948586 57527295 17 17750489860226539839 59682541 35 18340203089596157690 5969126 39 18261106366647110181 7237137 82 18261391113892918085 9663363 56 18408317805410101291 9953998 17 17561367292842944579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.8 22.25 2.09 1.28 7.83 1.69 -0.07 -8.79 3.9 -3.01 -0.43 1.35 -0.26 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 34 5 50 30 21 55 27 40 56 16 35 51 49 18 13 54 12 48 52 17 14 47 9 33 43 23 38 7 28 24 36 39 32 25 11 42 26 53 46 20 15 8 37 10 45 31 29 19 41 57 22 3 4 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.12 11 -0.15 12 -0.15 13 0.12 14 0.71 15 -0.15 16 -0.05 17 0.54 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.55 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 16 18 21 22 rings 6 19 20 23 24 26 27 rings 6 4 6 7 8 9 10 rings 6 9 10 11 12 13 15 rings 27 0 0 0 0 0 0 0 1 2