62453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 5 15 3 4 8 6 10 7 11 6 7 12 13 9 14 16 17 1 1 2 1 1 1 1 2 1 2 1 1 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 -3.1619 0.9565 0.1304 0.3987 -1.8116 -1.2537 -0.9854 2.3998 3.3271 0.5483 1.0127 -1.8865 -1.4146 2.7521 -3.5766 4.3816 3.0681 -0.2543 0.2165 1.3364 -1.0617 -0.1002 1.1781 -1.22 0.3812 -0.476 2.3401 -1.9545 2.0585 -2.218 1.3018 0.6234 -0.2402 -1.4029 0.1025 -0.1066 -0.0129 -0.1301 0.0336 0.0572 -0.06 -0.1791 0.2954 0.0082 -0.2164 0.1303 -0.0817 -0.6395 0.163 0.1951 0.7944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F3F500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.3292 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 10857977 72 18341041986644916376 11062470 55 13758357773485758923 12032990 46 18410582789876963239 14325111 11 18410856529891672524 15310529 11 16660353784056192796 16714656 1 18411702092697870700 16945 1 18412831286818249135 193761 8 17690562979169282429 20871998 184 18130228284276835550 21040471 1 18339647719954129484 23235685 24 18411978053047382037 23402655 69 18196072363030803509 23552423 10 18044940322840660692 2748010 2 18123474869046879709 29004967 10 18335710454682624721 369184 2 15554726659821860046 5084963 1 18040435481862317996 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 4.14 1.32 0.62 1.33 0.09 0 -0.52 0.35 -0.23 -0.02 0.07 0 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 371.476 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.15 17 0.15 2 0.03 3 -0.15 4 -0.15 5 0.08 6 -0.15 7 -0.15 8 -0.18 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 1 9 hydrophobe 6 2 3 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 2