3036743 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 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 21 8 22 10 23 11 13 12 24 8 9 14 10 15 12 16 11 17 18 19 20 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 8 9 14 1 1 8 3 7 10 15 1 1 9 1 7 12 16 1 1 10 4 11 8 17 2 1 11 1 5 10 18 3 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 0.1142 2.233 -0.2849 -2.5349 -2.1995 2.4948 1.1572 -0.1699 1.2337 -1.3529 -1.1276 2.4975 -2.0607 1.2641 -0.1827 1.2277 -1.5324 -1.1439 2.5324 3.402 2.1507 0.4868 -2.3948 1.6848 -1.1926 -1.9841 -2.9538 -1.103 1.8166 2.9805 1.307 -1.4037 -2.4027 1.0844 1.7156 -0.3746 0.8305 -0.6201 -1.06 -2.7705 1.1542 1.9216 -0.4462 0.8929 -0.707 -1.0741 -0.5729 1.7543 3.513 1.2615 -2.8237 -3.2193 -2.8871 -3.3023 0.274 -0.3588 0.4547 -0.4496 0.2905 -0.1727 0.2225 -0.199 -0.2332 0.1933 -0.2332 0.2765 -0.0649 1.312 -1.2764 -1.3295 1.2732 -1.3282 1.371 -0.0989 -1.3257 0.1961 -1.4108 0.1627 0.4271 -1.1505 0.275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E564700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.8646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12533142352866096960 13380535 21 18337402620342257933 14251717 144 17331393689258159127 161256 15 17907016532022485341 16945 1 18266745670889558988 193761 8 18410011065262820404 20511035 2 18200863024426746708 20645477 70 17551235498940638055 20871998 184 18200309896974152966 21501502 16 18336828688057052055 2334 1 18338234976282269914 23402539 116 17909247105807152702 23526114 1 18339364192267946526 23552423 10 18261396675817153750 23559900 14 18125156023418545174 241688 4 18409448080949719584 2748010 2 18411416241144204254 5084963 1 17770770221948369049 66348 1 17905042547583094314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 232.32 3.49 3.24 0.64 1.25 0.21 0 1.47 -0.1 -0.64 0.05 -0.01 -0.04 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 16 1 14 10 6 13 7 4 12 11 15 9 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.56 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 13 5 4 1 0 0 0 0 1 1