5060182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 4 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 8 9 9 10 10 12 13 14 14 14 11 6 6 7 7 9 10 11 12 14 11 13 12 13 15 16 17 18 19 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.3803 1.8455 3.2636 -3.6803 -2.8488 2.0972 -2.702 0.0906 1.0065 -1.3876 1.194 -1.2002 -0.2844 0.2255 -2.0501 -0.4415 0.7585 0.7593 -0.7491 1.4435 -2.5826 -0.9069 0.1377 -1.8938 -1.3577 -0.6477 1.801 -0.4347 -0.1098 0.9476 1.2724 -0.9634 3.2944 1.951 -2.0394 3.6336 3.6338 3.7951 -0.0001 0.0002 -0.0002 0.0002 -0.0003 0.0001 0.0001 -0.0001 0.0001 0 0 0 0.0001 0.0001 0 0.0001 0.8949 -0.8943 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004D365600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17977947113561933741 10967382 1 18410575080452559623 11471102 20 18337949090869947133 13380535 76 17332805457655723324 14648413 74 18263644146578221817 15442244 35 18340772559568610977 161256 15 18412260614867291284 16945 1 18122343476056369188 17990270 104 18336825424103524803 193761 8 18194682570899132640 20201158 50 18408039598080959939 20588541 1 18261957478091891088 20645477 70 18047178933316695215 20871998 184 17985258569507338758 20871998 22 18270689657806143686 21040471 1 17257935325658625925 21501502 16 18338804390404363648 2334 1 18410856568314341061 23526114 1 18338797930530691150 23530152 11 17473547326813896143 23552423 10 18334581243308517525 23559900 14 17118036224464908686 241688 4 18337954471978964896 2748010 2 18411411791547828444 63268167 104 18410861005310950697 7364860 26 18268429216560359337 81228 2 18120379748125702696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 248.8 4.24 2.94 0.57 1.83 1.34 0 -2.26 0 -0.95 0 0 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 530.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.83 10 0.13 11 -0.17 12 -0.15 13 -0.15 14 0.14 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.14 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 1