442495 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 10 11 11 11 7 3 4 8 12 5 13 14 7 15 16 6 17 18 7 9 19 20 21 10 11 22 23 24 25 26 27 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 3 8 4 12 2 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 0.6224 -2.2243 -1.498 -1.4138 -0.1258 0.701 0.0228 -3.6212 1.9986 2.765 2.7733 -2.3347 -2.0929 -1.3858 -1.3965 -1.8774 -0.2525 0.3401 -3.5746 -4.1499 -4.2177 3.8056 2.7707 2.3871 3.6899 3.0845 2.2346 2.1079 -0.0994 -1.413 1.1027 -1.4512 -0.2537 1.0745 -0.0926 -0.3049 -1.5954 0.9251 -0.0214 -2.264 -1.5303 1.1463 2.0268 -1.4809 -2.3964 -0.1776 0.8344 -0.929 -1.4184 -2.0242 -2.3392 0.6433 1.483 1.5742 -0.4721 -0.1985 0.1179 0.295 -0.552 -0.1984 -0.1835 0.4198 0.1279 0.141 0.5029 -1.2886 -0.2354 1.2038 1.3906 -0.0699 -1.6415 -0.2604 1.5108 0.1741 0.0404 -0.1556 1.1479 -0.5652 1.0358 -0.386 1.2005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C07F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412546496432818955 10857977 72 18408595959453997768 12032990 46 18337398140665169807 12251169 10 18343014472035187106 12382932 28 18341046436178196642 12423570 1 12941822432739511908 12524768 44 18413669097704746526 14325111 11 18413388722281614689 14993402 34 18411421721538298383 15775835 57 17917430968479044771 161256 15 18339360764999958878 16945 1 18336545031226451093 193761 8 17834396005063292711 20511035 2 18198907100683654815 207724 885 18407761434602857035 20871998 184 18198617727246360182 20871998 22 18197501727492615086 23235685 24 18342454859223712865 23463225 33 18337673018550832910 23552423 10 18119530079035071559 241688 4 18121788226794550617 2748010 2 18266172838153190277 29004967 10 18187363255025828592 369184 2 18341607109814917931 5084963 1 18129376012499125050 53812653 166 18200027481631531240 7364860 26 18272090513525063668 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 4.57 1.84 0.71 1.07 0.18 0 -0.6 -0.96 -0.61 0.15 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 439.44 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 10 0.14 11 0.14 4 0.06 5 0.14 6 -0.12 7 0.49 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 3 9 10 11 hydrophobe 6 2 3 4 5 6 7 rings 11 1 1 0 0 0 0 0 1 5