1493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 11 17 6 6 7 7 8 9 10 11 10 12 14 13 13 15 16 1 1 1 2 1 2 1 1 1 2 2 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 -2.4316 -1.9409 -3.2877 3.6796 2.827 -2.1358 2.6931 -1.0128 1.3845 0.2723 -1.1858 1.2116 -0.0736 0.4102 2.0546 -0.1935 -2.3495 -1.7531 2.2955 0.5621 -0.3388 1.6841 1.0571 0.4366 0.1845 -0.115 0.7269 -1.1995 -1.4991 -2.0413 1.8057 -2.1854 -3.1215 -2.7222 0.0012 0.0008 0.0002 0.002 -0.0004 0.0003 0.0003 -0.0008 -0.0011 -0.0012 -0.0004 -0.0006 -0.0004 -0.001 -0.0002 0.0003 0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000005D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.9704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413106186574829328 11206711 2 18339640152269214071 12932764 1 17385994066672118636 13380535 21 18340219491717811095 13380535 76 18411134697532815567 14325111 11 18410574015574983296 14897335 6 18338791230508368303 15775835 57 18334018280813150596 16945 1 18338797801729222823 193761 8 18266741285818088263 19973954 147 18338518646367193900 20510252 161 18270402818473017032 20871998 184 18200037385768242927 21040471 1 18338516330989372743 21501502 16 18410288077805843010 21524375 3 18410571743178542114 23402539 116 18342163497211253183 23402655 69 18269822139675449661 23463225 33 18334572413288533482 23552423 10 18334013904199583246 23559900 14 18272655628716924334 241688 4 16395218314549231579 2748010 2 18339363075228159966 5084963 1 18130229366782381418 528886 8 18411131416172260466 53812653 166 18343578538521642016 6333449 129 18412261761433499391 7364860 26 18125440813181333654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 228.23 4.61 2.15 0.56 1.59 0.02 0 -1.42 0 -0.73 0 0.01 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 485.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 127.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.45 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.13 9 0.13 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 donor 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 13 0 0 0 0 0 0 0 1 6