9796068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 3 -1 5 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 11 13 5 5 8 13 17 18 9 10 13 9 11 14 12 15 12 16 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -3.1443 3.0071 -1.7571 -3.2208 -2.0387 3.8037 1.4046 -0.9775 0.3303 1.1714 -1.2107 -0.1362 2.7682 0.5335 1.9555 -0.2928 3.6998 4.7647 -1.9368 1.5739 2.4224 0.7863 1.2016 -0.5763 -0.152 0.2523 0.7378 -1.5271 -1.123 -2.0126 0.3537 1.8061 -2.2746 -3.0886 -1.5826 -0.2487 0.0037 0.0112 -0.0028 0.0003 -0.0009 -0.0029 -0.0027 -0.0006 -0.0025 -0.0009 0.0011 0.0009 -0.0038 -0.004 -0.0004 0.0022 -0.0103 0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009579E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412824698628716792 10967382 1 18266740177615792423 11132069 177 18341327872605742043 11206711 2 18410855507583961447 12032990 46 18265619973010261779 12932764 1 17385996248457456734 13380535 21 18341343179843077327 13380535 76 18339077090609966263 14325111 11 18410574011179724256 14614273 12 18260539005471651359 15775835 57 18410579452650158752 16945 1 18266459793655954343 193761 8 18266458702771509219 20510252 161 18342459295740300736 20871998 184 18272655692165929591 21501502 16 18409727322554375267 21524375 3 18337107848004179138 2334 1 18338516455548595142 23402539 116 18270389632813064223 23402655 69 18269540686247207669 23463225 33 18334854996298273682 23559900 14 18343862208959915600 25610 137 18264489666471871455 2748010 2 18411699919418090727 6333449 129 18412543219351725111 7364860 26 18125159325293353838 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.9 5.49 2.32 0.61 1.71 0.62 0 -0.55 0.01 -1.37 0 -0.1 -0.08 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 512.774 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.5 Conformer RMSD 7 2009.12.11 0.6 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 -0.08 10 -0.15 11 0.08 12 -0.15 13 0.54 14 0.15 15 0.15 16 0.15 17 0.37 18 0.37 2 -0.57 3 -0.52 4 -0.52 5 0.91 6 -0.8 7 0.09 8 0.13 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 6 7 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 2