10326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 2 3 10 11 4 12 13 5 14 15 5 6 7 8 16 9 17 9 18 19 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -2.4508 -1.6324 -1.6324 -0.2377 -0.2378 0.9477 0.9476 2.1479 2.1478 -2.5736 -3.4547 -1.8083 -1.853 -1.8532 -1.8083 0.9506 0.9505 3.0924 3.0922 0 -1.2328 1.2328 -0.7 0.6999 -1.4143 1.4142 -0.702 0.7021 -0.0001 0 -2.0732 -1.5274 1.5275 2.0731 -2.4989 2.4988 -1.2383 1.2386 -0.2738 0.1386 0.1385 0.0424 0.0424 0.004 0.0039 -0.0481 -0.0478 -1.366 0.1622 -0.5386 1.1697 1.1695 -0.5388 0.0153 0.0153 -0.0827 -0.0823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000285600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.1911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17392185622537686221 12897270 3 18411136973796501559 16945 1 18410575084678903187 18185500 45 18338516322452179218 21040471 1 18266458883212357000 23402655 69 18268412565695099717 23552423 10 18333453157353134918 241688 4 18049725118176896224 2748010 2 17834397104490342582 29004967 10 18409171025541796586 369184 2 18410289211671518755 5084963 1 18272653467092970392 528886 8 18410851066392461873 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 3.11 1.62 0.63 0.21 0 0 0 -0.15 -0.08 0.05 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 398.694 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 16 0.15 17 0.15 18 0.15 19 0.15 2 0.14 3 0.14 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 2 5 1 2 3 4 5 rings 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1