464135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 14 14 14 7 8 6 14 18 5 7 10 8 11 7 9 9 15 12 16 13 17 13 19 20 21 22 23 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 0.9343 -0.1088 3.0601 -0.7052 -0.9874 1.7884 0.6912 0.1074 1.491 -1.7549 -2.3152 -3.078 -3.3575 4.2348 2.2619 -1.5643 -2.5572 3.1728 -3.8911 -4.3883 5.1287 4.2648 4.2917 2.3731 -2.8672 0.6577 0.6889 -0.6774 0.1602 1.1707 -1.6615 -1.145 1.6156 -1.1202 1.1719 -0.1932 -0.1735 -1.9095 2.6855 -2.1796 1.6661 1.892 -0.5359 0.4586 -0.7905 -0.8173 0.0046 0.001 0.0087 0.0003 0.0009 0.0064 0.0034 0.0031 0.0067 -0.0031 -0.0011 -0.0054 -0.004 -0.0217 0.0093 -0.0038 -0.0004 0.0109 -0.0079 -0.0056 -0.0254 -0.9259 0.8621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007150700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18272932751794979688 10967382 1 18410573946618233667 11132069 177 18411695474406566144 11471102 20 18338511942202761357 12032990 46 18411707573382225438 12423570 1 17703232922244567943 13140716 1 18050570934565902787 13380535 76 18408885109716906587 14325111 11 18410573972409149440 14614273 12 18188486848635668213 14993402 34 18408602573893576572 15196674 1 18410856538196614596 15309172 13 18411145727113950219 15536298 74 18199749150766196222 15775835 57 18408606933174599105 16945 1 18338516455601466091 193761 8 17834113426200787684 20201158 50 18410009918844116995 20510252 161 18272652342107354056 20511035 2 17912362327539447036 20588541 1 18336267847122522637 20645476 183 17823155560591338622 21501502 16 18194115223046523099 2334 1 18410855412952333666 23402539 116 18271515451494933550 23402655 69 18268977701860695149 23419403 2 16040754934108570056 23463225 33 18334853862426745186 23559900 14 18343024407175497740 2748010 2 18339082566598147862 43471831 8 18335699382421031194 5084963 1 18131071584083271617 528886 8 18410849941126854633 53812653 166 18342172250201699400 54173680 148 18120938562099867074 63268167 104 18339925900880750401 7364860 26 18053945047952068262 8809292 202 18188214315786194515 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.31 2.26 0.6 2.53 0.56 0 -0.78 0.03 -0.23 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 592.508 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.37 15 0.15 16 0.15 17 0.15 18 0.4 19 0.15 2 -0.57 20 0.15 3 -0.87 4 0.09 5 0.09 6 0.11 7 0.47 8 0.47 9 -0.14 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 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 10 11 12 13 rings 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 3