3688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 13 3 4 5 8 7 16 7 9 17 10 15 9 11 12 18 19 20 13 21 14 22 14 23 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 5 6 10 15 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 4.3066 -0.9892 -0.7056 -1.1849 -2.3002 -1.2555 -2.4367 0.3159 0.0274 -3.6493 1.6258 1.1214 2.6877 2.4367 -2.6083 -2.4764 -1.3533 -4.5556 -3.5216 -3.8104 1.816 0.9558 3.254 0.5086 1.5311 2.5028 1.9251 0.5622 -1.5584 -0.728 0.3427 -1.0304 -1.4645 0.8282 -1.9106 -0.0701 -1.4389 -0.5243 0.5225 -2.5607 -0.8577 -1.6986 -2.4091 1.8984 -2.9865 -2.1553 -0.1002 0.0396 -0.9976 1.4206 -0.4736 0.0934 0.2397 0.0424 0.0757 -0.316 -0.0123 0.0373 -0.0361 -0.0129 1.3033 -1.4858 0.2136 -0.2149 -1.3793 0.2146 -0.0334 0.0472 -0.0365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E6800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.7856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18199186372136356073 10967382 1 18337672043751505798 11132069 177 18412544297367352584 11206711 2 18409736127484842966 12032990 46 18337677523919038739 12932764 1 17899147018212423282 13380535 21 18197511623054586254 14614273 12 18335135337203086868 15490181 7 17756994402114435130 15775835 57 18265341611895045944 15906896 17 17486771870922265577 16945 1 18409729581828180386 193761 8 18121497951493485038 200 152 18272080617424775591 20201158 50 18335700580621772651 20510252 161 18343021086247711408 20588541 1 18338518654588084259 21501502 16 18266742389851218466 221490 88 17759241095735134747 23402539 116 18340760541770205438 23402655 69 18339912758623852687 23552423 10 18261676948145311018 23557571 272 18272098205252646782 23559900 14 18197208154020279962 25610 137 18411421730091315918 2748010 2 17906454681612346770 3312278 4 18411700984770485627 353137 74 18335698321394888146 528886 8 18338793528384657898 537710 114 18265058100929620909 81228 2 18336839610164147851 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.13 5.46 2.3 0.79 2.08 0.59 0.09 -1.21 -0.43 -0.81 -0.06 -0.2 0.34 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 555.011 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 11 -0.15 12 -0.15 13 0.18 14 -0.15 16 0.42 17 0.4 2 1.45 21 0.15 22 0.15 23 0.15 3 -0.65 4 -0.65 5 -0.91 6 -0.87 7 0.72 8 -0.01 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 2 5 6 7 8 9 rings 6 8 9 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1