22476472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 12 9 13 24 13 6 7 8 9 10 11 12 14 15 9 16 10 17 18 13 19 20 21 22 23 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 22 23 24 0.8211 4.1496 2.2184 -2.1316 0.6317 -3.6089 -1.4148 -1.4667 -0.0332 -0.0851 2.1103 -3.9928 2.802 -4.0359 -4.0723 -1.9361 -2.0135 0.4184 2.496 2.368 -3.6189 -5.0817 -3.5817 4.5852 -2.5875 0.5285 0.6488 0.0761 0.0276 0.1027 -1.0958 1.2237 -1.1201 1.1995 0.0434 0.5071 0.4461 -0.8825 0.796 -1.9885 2.1437 2.1029 -0.9214 0.7779 1.5078 0.515 -0.1928 0.7759 -0.0982 -0.2887 -1.4775 0.264 0.6439 0.0611 0.0221 0.6959 0.212 0.8859 0.8595 -1.36 -0.42 0.287 0.7743 -0.3166 0.8856 1.2201 1.2011 1.6324 -1.6016 -1.4692 -2.0955 -1.1321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0156F6B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.7947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18410290294436021343 11206711 2 18272083860410232369 11769659 78 14549015481503087965 12251169 10 8142078775938663685 13380535 76 18408604746957572634 13380536 243 18335414698976733997 13705890 14 15339113567543956009 14911166 2 18272083920423359553 14993402 34 18334859432851745444 15207287 21 17418096529259377286 15775835 57 17894633690331257196 16945 1 18343579646844744009 18186145 218 18342455980104968057 19026448 4 16588024576507999283 20201158 50 17417821655499518860 20523700 14 18410288121018941839 20645476 183 18041559251434019210 20871999 31 18127129903406434887 21293036 1 18343018912967989457 21501502 16 18055916485549030409 228727 97 18060143106851146633 23114952 82 17974277738628506591 231179 274 17458621190136640671 23402539 116 18060419093092047020 23402655 69 18270102519472572277 23552423 10 18123192294827910931 23559900 14 18201722907899049992 2748010 2 17982158221937704841 3071541 37 18337950091397191723 353137 74 18342183223853625153 449060 23 17132112446652003101 528886 8 18410572907167498602 7364860 26 18127978499045541262 8030462 33 18201434727766006491 81539 233 18113897130705825962 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.67 5.94 1.69 1.09 1 1.26 -0.29 -1.69 -2.33 -0.44 0.13 0.06 -0.27 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 522.43 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 16 7 12 14 6 15 10 2 5 13 8 9 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 0.2 13 0.66 16 0.15 17 0.15 18 0.15 2 -0.65 24 0.5 3 -0.57 4 -0.14 5 -0.14 6 0.14 7 -0.15 8 -0.15 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 6 4 5 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 1