305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 21 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 20 21 2.8438 -0.8815 0.486 -1.0018 -1.9665 -1.0437 1.5636 0.5503 0.5649 -0.6981 -2.0502 -0.3944 -1.861 -2.9431 -1.836 -0.7933 -0.4097 -2.0891 1.5343 1.5448 2.9121 -0.2447 -0.0256 -0.6925 0.8116 -1.0928 0.8711 0.373 -1.2977 -1.3696 0.2022 1.1084 1.716 -1.6856 -0.6003 -1.7236 0.2953 1.7559 1.1937 0.9794 1.0391 -0.7787 -0.0001 0 0.0389 -1.2653 0.0074 1.2189 0.0002 0.9513 -0.8202 -2.1215 -1.3741 -1.1807 0.9208 -0.0166 -0.877 2.1147 1.1247 1.2633 -0.9066 0.8656 0.8097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000013100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.8535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18113333141375314415 20096714 4 17630338445186228208 21040471 1 17628939840525764097 23552449 1 17967803942675706476 24536 1 18130782305114164634 29004967 10 17489591211513286034 5084963 1 18334294292586127530 5460574 1 9295296036351797002 5943 1 17829651492399289317 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.9 1.1 1.07 2.08 0.04 0.03 0.56 -0.01 -0.47 -0.02 -0.47 -0.41 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.255 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.68 2 -1.01 21 0.4 3 0.5 4 0.5 5 0.5 6 0.5 7 0.28 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 3 1 1 acceptor 1 1 donor 1 2 cation 7 0 0 0 0 0 0 0 1 1