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0.321 0.4136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F20DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18041575710212622112 11089746 13 17846211180906111168 11132069 177 18335425685566335167 12107183 9 17766002692654886337 12236239 1 17775281651686099159 12403814 3 17676486177060434493 12422481 6 18187356606569617024 12553582 1 18263664955473354757 12633257 1 17095524040884378578 12788726 201 17203334351427926601 13073987 5 18341054034724410009 13140716 1 18194401314934034176 13224815 77 18408890658629783398 13533116 47 18339080380586543979 13583140 156 18059854017082016987 13675066 3 17967256394669907755 14178342 30 18336833116226622875 14223421 5 18336542716703243798 14341114 176 18409450267726246656 14739800 52 17560790018645856754 14790565 3 18047763877639637420 15163728 17 15481569481642996153 15196674 1 18410013272892023187 15375358 24 18411141346395001085 15788980 27 17095518526125505261 15840311 113 18125732189049581337 16945 1 18409735040710404446 17349148 13 17894630391922818340 17980427 23 17968657254299122252 1813 80 16805610239426745094 19784866 9 18412543228110309176 200 152 18272644680207223791 20157964 124 18411415082188914615 20511986 3 18200578238378332297 20715895 44 18265612070713529305 20775438 99 10812198908056000849 20871999 31 10087653610440624416 21033648 29 17531243895145399669 21421861 104 18114455652980248530 21452121 103 18411417280800693978 21756936 100 17912077563298854284 21859007 373 17315339346524303229 22182313 1 17822844260881436582 23402539 116 18272080655979176596 23559900 14 18339081484556955186 26918003 58 17749387087336334953 2838139 119 15840410679525508080 296302 2 17704354381044261503 335352 9 18410014295305360102 34797466 226 15697721522748095553 34934 24 18412822495305264703 350125 39 18337677404239742102 3545911 37 18408323276438976142 3633792 109 18338506440587045221 3680242 22 18335420128015804736 392239 28 18129663131316122824 4340502 62 18412268350166565011 474 4 18341331184204985672 5104073 3 18336554828658952659 59755656 215 18409733933220940718 633830 44 18201159961765940164 7064713 232 18412259579811743752 7364860 26 18340207397686076134 9709674 26 18336268959456119039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.75 10.95 2.63 1.25 2.5 1.45 -0.33 -3.33 3.34 -1.8 0.24 0.06 -0.28 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.14 14 0.28 16 -0.29 17 0.45 18 -0.14 19 0.14 2 -0.68 21 -0.29 22 0.06 23 -0.14 24 -0.14 25 0.54 3 -0.57 4 -0.57 40 0.15 44 0.4 45 0.15 46 0.15 50 0.15 7 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 13 rings 6 14 18 21 23 24 25 rings 6 5 6 7 8 10 12 rings 6 7 8 14 16 18 19 rings 25 6 6 0 0 0 0 0 1 2