6890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 5 10 11 6 7 17 4 5 7 6 8 14 15 9 16 12 18 13 19 20 21 22 23 24 25 13 26 27 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 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 18 19 20 21 22 23 24 25 26 27 2.6605 -0.8345 0.6448 -0.607 1.9074 -1.5177 0.473 -1.0542 -2.8585 2.974 3.884 -2.3926 -3.2792 1.6802 2.4974 1.1593 -1.2405 -0.3767 -3.5494 3.6738 2.0968 3.443 4.5589 3.6482 4.4233 -2.743 -4.3145 -0.5619 2.0253 0.4403 -0.1836 -0.2377 0.8329 1.7982 -1.5198 0.579 0.6562 -1.2859 -1.7888 -0.7541 -1.1573 0.3943 2.6261 2.9362 -2.3389 1.3839 0.4297 1.0726 1.4261 -0.6897 -2.2131 -1.5788 -2.8175 -0.9857 0.3449 -0.0359 -0.5117 -0.2502 -0.8693 0.0458 -0.3725 -0.2368 0.3559 1.0892 0.0062 0.0715 0.363 -1.4236 -1.5472 -0.4862 0.128 -0.4603 0.5829 1.9035 1.5934 0.4652 -0.6187 -0.5281 0.9141 0.0837 0.5999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AEA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334019427590433219 10857977 72 18413386553096393801 11132069 177 18411412912692320930 11769659 78 18335420218146898303 12251169 10 18201433714132664552 12382932 28 18341894116619763738 13024252 1 15140970504325492893 13296908 3 18408601478671641198 15375462 189 18040718069219740914 16945 1 18411147913405407997 17804303 29 18270405984138421854 18175812 5 18060418014880779844 19049666 15 17699856116146184798 20361792 2 17095519600004252134 20528008 55 18201430385174339881 20645464 45 17846218830147640479 20653085 51 9583244984497053998 20871998 184 18343582910735266774 20871998 22 18337956795566541810 21501502 16 18195533812126694005 21501925 9 18267862963966835515 22445834 79 18115021884056691986 232386 152 18335709376704050766 23388829 49 17553183811578765524 23402539 116 18201430347347991429 23463225 33 18408609166473288070 23552423 10 17830183750495360197 23559900 14 18339640049843970510 2748010 2 17833566600008244061 369184 2 18131063831456338053 43471831 8 18116995489974861314 53812654 25 18271527610415382207 6338986 31 17768796908162803663 7364860 26 18195815295545996948 75552 356 18411419496713603243 81228 2 18337682897039125121 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.57 5.6 1.89 0.83 2.67 0.21 0.04 -2.26 1.25 -0.4 -0.07 0.37 0.06 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 551.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.81 10 0.27 11 0.27 12 -0.15 13 -0.15 16 0.15 17 0.27 18 0.15 19 0.15 2 0.03 26 0.15 27 0.15 3 -0.18 5 0.45 6 -0.15 7 -0.3 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 cation 1 2 donor 5 2 3 4 6 7 rings 6 4 6 8 9 12 13 rings 13 0 0 0 0 0 0 0 1 1