99884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 9 10 18 10 6 7 8 9 11 12 13 14 15 10 16 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 10 16 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.9818 -2.6045 3.1661 2.6553 -0.0103 -1.3989 0.2802 0.9506 -2.3737 2.317 -1.3731 -1.7784 1.301 -0.3702 0.0991 0.742 -3.614 4.0929 1.3242 -0.8439 1.2179 -0.8316 -0.2391 0.1491 -1.7175 0.6085 0.1191 0.2134 1.1642 -0.4942 -1.9354 -2.2091 -2.1885 1.6757 1.3163 1.008 0.3178 0.8742 -0.0629 0.7884 -0.5584 -1.0029 -0.6284 -0.1455 0.156 0.2617 -1.4193 -1.8035 -0.9559 -1.3607 0.3431 -0.1364 1.0679 0.1806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001862C00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17095797814900435356 12716758 59 14261349180222108974 12897270 3 9079122162983919762 12932764 1 16917063382258576438 14128692 85 12108087568737951927 14325111 11 18413388747898463668 14390081 3 14549016580750835011 15775835 57 17775564243127615777 20653085 51 14907626760557811458 21028194 46 17775283888979074814 21040471 1 18130782395392945598 29004967 10 17095514102535861852 3248919 1 18336254687136921454 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 182.32 4.79 1.34 0.9 0.33 0.29 0.03 -1.48 -1.25 0.08 0.06 -0.2 0.14 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 352.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 110.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 10 9 11 6 8 7 2 5 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 10 0.71 16 0.15 17 0.5 18 0.5 2 -0.57 3 -0.65 4 -0.57 5 -0.28 6 0.2 7 0.14 8 -0.14 9 0.66 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 hydrophobe 3 1 2 9 anion 3 3 4 10 anion 10 0 0 0 1 0 1 0 1 1