2917207 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 28 29 30 31 32 33 34 35 36 17 8 8 7 6 6 6 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 20 20 21 21 22 19 13 15 5 6 9 7 23 24 8 25 26 8 27 28 29 30 10 12 11 13 15 17 18 31 14 16 19 16 20 18 32 33 21 22 34 22 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 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 25 26 27 28 29 30 31 32 33 34 35 36 1.3839 -0.557 2.5368 -2.7034 -3.215 -3.2199 -3.8581 -4.3374 -1.8392 -0.445 0.3593 -2.423 0.1642 1.6365 1.8314 2.4407 -0.2307 -1.6205 2.2265 3.835 3.6162 4.4187 -2.4258 -3.9643 -3.611 -2.44 -3.1056 -4.6659 -5.2745 -4.5079 -3.5043 0.3728 -2.0773 4.4826 4.0978 5.5004 -3.5116 -1.5916 2.7638 -0.2041 -0.8477 -0.8399 -2.1328 -1.7451 0.8695 0.7415 1.8831 2.1366 -0.6042 -0.7248 1.7626 0.4169 3.1529 3.2759 -1.9944 0.2889 -2.1174 -0.9782 -1.0642 -0.2034 -0.1065 -1.427 -2.9273 -2.4852 -1.1799 -2.6083 2.253 4.0565 4.2613 1.1615 -3.0926 -1.0764 0.0167 0.0025 -0.006 -0.0053 -1.2128 1.2044 -0.6964 0.6916 -0.0071 -0.0035 -0.0062 -0.013 0.0027 0.0065 -0.0027 0.0043 -0.012 -0.0153 0.0125 0.0085 0.0164 0.0143 -1.9402 -1.6866 1.9175 1.7003 -0.6234 -1.3436 0.6185 1.3409 -0.0158 -0.014 -0.0198 0.0069 0.0212 0.0174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C835700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.2325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.564 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410575097601144079 10616163 171 18267585702226701646 10967382 1 18122343738065120556 1100329 8 17398949375563954547 11578080 2 17488435582286199401 12403259 226 18412539899531915976 12553582 1 18411419531305904959 12596599 1 17845674645265336943 13140716 1 18412829053441205841 13544653 18 18334579078987943679 138480 1 15168264411532714501 13911987 19 17757835906683941829 14178342 30 18266726992519959256 14223421 5 18411417267804976688 14251757 5 17116092291521259078 14787075 74 18115312305476653674 14790565 3 17544206333630633805 15042514 8 18122065299461405288 15196674 1 18410575038098907658 15475509 84 18058751125595269345 15927050 60 17403748134023063276 16945 1 18410575123539532044 17357779 13 18335689559893576813 17492 89 18337954467885061450 19591789 44 18339082695726689494 19930381 70 18265613376019246219 20028762 73 18129660953378320383 20645477 70 18191011490810804767 20739085 24 18191608504028784825 20905425 154 18341897355315164452 21197605 99 16966342660710073507 21267235 1 18410864252443649142 221490 88 18408887347405098968 23184049 29 18339082575245909828 2334 1 18410575063225295628 23557571 272 18057324977187455606 23558518 356 18187654548361192016 23559900 14 18339068303339084728 238 59 17471806705818949119 2748010 2 18410564089594832693 3091708 16 8992534531496744673 335352 9 18050285860512119100 34934 24 18048874096298264672 350125 39 18411141359443894552 46194498 28 17461985859754730751 463206 1 18266175222309042991 5104073 3 18268423547804812258 5309563 4 18337677528657267315 54173680 148 18194402191006999336 6443956 14 18336827588983443301 7832392 63 18122905326566637096 9709674 26 18053100614637574278 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.9 7.35 4.06 0.79 0.12 1.15 0 -4.49 0.15 -0.37 -0.06 -0.62 -0.23 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 976.65 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.09 11 0.09 12 -0.15 13 0.4 14 0.09 15 0.4 16 0.09 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 0.37 6 0.37 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 10 11 13 14 15 16 rings 6 14 16 19 20 21 22 rings 6 9 10 11 12 17 18 rings 22 0 0 0 0 0 0 0 1 1