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61.6669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335695079412102168 10693767 8 11747200386192208857 1100329 8 18268710682794122261 11488393 25 17629212515225911790 11646440 116 18131070446133658024 11796584 16 16949998124067286019 11963148 33 18187359956544856130 12035758 1 18341611559316498010 12236239 1 17676485021920187364 12553582 1 18340477932821823996 12596602 18 17603580812233989512 12730499 353 18060704974979620886 12916748 109 18342458123910716732 13140716 1 18196646513388052304 13533116 47 17203618043193401822 13540713 4 18124594180574175908 13583140 156 17241304920251343573 13782708 43 14201664318334972992 14787075 74 18114186371162411507 14790565 3 18194689386996394588 14955137 171 18408890654778213676 15183329 4 10015588306889135351 15927050 60 17618513515631813380 17834072 8 9439402432460773451 18608769 82 18412829114256238238 18785283 64 18263083390926379548 200 152 12612750216211544175 20028762 73 18129381665299345967 20261772 1 18341894108309540479 21033648 29 17987783151437369913 21267235 1 18409169875366300078 21623969 137 18408605859353829194 21637258 2 16153697756551287025 21781051 124 18262250966989486166 22182313 1 18268426841406281732 22224240 67 18202282520351814735 23198884 109 15339119052486296519 23402539 116 12324237248317648367 23559900 14 17826232887083778159 23569914 2 14617379669595857091 23569943 247 17488188080390537294 2838139 119 13614524039333667193 3009799 131 8646771084361384806 392239 28 18059570325781076881 4015057 19 13840561673636054780 4098825 35 14908186343969035488 4325135 7 16660365900443810486 439807 62 16371301047097276843 44062 13 9367045775655875721 465052 167 17967254212879294856 5104073 3 18196088850333501745 59682541 35 18337953497290180395 59755656 520 17346878961588326614 633830 44 13470103186856477518 7495541 125 17603587460516432924 8988823 20 14562533998726189198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 476.07 14.6 2.17 1.39 1.62 0.52 -0.57 -2.21 -5.93 0.75 0.2 -0.11 -0.13 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1013.929 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 26 5 24 8 27 32 22 9 12 25 17 20 4 18 21 13 3 19 7 31 23 11 10 29 15 30 16 28 2 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 14 0.62 15 0.69 16 0.03 17 0.62 18 -0.04 19 0.14 2 -0.57 20 0.55 22 -0.04 23 -0.15 24 -0.15 25 -0.01 3 -0.57 37 0.37 4 -0.28 40 0.4 46 0.15 47 0.15 48 0.15 5 -0.42 6 -0.49 7 -0.87 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 5 4 22 23 24 25 rings 6 5 6 14 15 16 17 rings 6 8 9 10 11 12 13 rings 25 0 0 0 1 1 0 0 1 8