70134024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 14 14 14 6 20 9 21 13 14 13 6 7 11 8 10 15 9 16 10 17 12 18 13 19 22 23 24 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 5 18 12 13 19 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 -1.276 -4.725 3.9311 3.4879 -0.7029 -1.647 -1.1104 -2.9987 -3.4062 -2.4619 0.7143 1.7264 3.1307 5.3379 -0.4073 -3.7363 -2.7742 0.9434 1.555 -2.0674 -5.2354 5.8632 5.6027 5.6355 2.4281 -0.8536 -0.9462 1.1503 0.1257 1.1235 -1.2011 0.7944 -0.5324 -1.5302 0.4438 -0.3766 0.0668 -0.6926 -2.0035 1.5707 -2.5648 1.4312 -1.3621 2.9696 -0.0429 -1.5767 0.1629 -0.5167 0.2299 0.1529 0.3658 -0.4978 -0.1533 0.0891 -0.293 0.1921 0.0527 -0.1897 -0.2651 0.0897 -0.0631 0.29 -0.5009 0.381 -0.3033 -0.6596 0.5095 0.3921 0.3215 0.6609 0.9186 -0.7481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E290800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17917424311696402624 12032990 46 18337956791709495915 12251169 10 18410572873298331502 13024252 1 17458346334321659433 13288520 33 18411419501008733031 13690532 89 18334294283943536399 13862211 1 18341611568698268823 15219456 202 17702954621085165311 17802600 8 18413384337252114688 17804303 29 18343022185701407464 17834072 33 18334017211909580660 18186145 218 17023177266788088054 18522853 276 18411979165807999608 19050596 39 18410013238906649384 19422 9 18334298669184136934 200 152 18260824903842709343 20279233 1 16774080674327691942 20510252 161 18201722803954749793 20871998 184 18202284693219807215 21267235 1 18408893940058916842 21339142 126 18272082795136556159 2297311 6 18201731634792404732 2306618 200 18130793308873365497 23402539 116 18201993335766039031 23463225 33 18408885109848665038 23557571 272 17916885542182465684 23559900 14 18411974793536755480 26918003 58 17967813872608407187 42 15 18409729543558557602 4214541 1 18410573938445010976 43471831 8 18335701577080936011 5104073 3 18411703200847062648 5374978 207 18412259571211233736 559249 180 18189326867193286746 573450 72 18263072237396776858 77779 3 18410576184770753684 9709674 26 18411989035490443238 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.64 9.12 1.61 0.64 8.4 0.57 -0.01 -2.58 0.92 -0.9 0.02 0.08 -0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 550.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 6 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 -0.15 11 -0.18 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.45 21 0.45 3 -0.43 4 -0.57 5 0.03 6 0.08 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 14 0 0 0 1 0 1 0 1 15