7416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 3 3 4 5 6 7 10 8 11 9 12 9 13 14 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.3494 2.3494 1.7415 0.3215 -0.3759 -0.3759 -1.7708 -1.7708 -2.4683 0.1338 0.1338 -2.3144 -2.3143 -3.5544 1.0976 -1.0976 0 0 1.208 -1.208 1.208 -1.208 0 2.1681 -2.168 2.1483 -2.1483 0 0 0.0002 -0.0001 -0.0002 0 -0.0001 0.0001 0 0.0001 -0.0001 -0.0002 0.0001 0 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CF800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18266731566280269281 12897270 3 18339081600420306372 14325111 11 18410573963919461121 16714656 1 18410856564219593503 16945 1 18410573985341342215 18185500 45 18265334104165430143 19973954 147 18411421704448340032 21040471 1 18338516318283818913 23552423 10 18260550030331076334 2748010 2 18410575084800229135 29004967 10 18262242251640239659 369184 2 18411697690488248123 5084963 1 18271803467326956217 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.34 1.51 0.59 1.12 0 0 0 0 -0.15 0 -0.07 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 351.269 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.3 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 14 1 -0.52 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.52 3 0.91 4 0.13 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1