19266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 12 22 11 12 5 11 18 7 8 9 10 12 9 14 10 15 16 17 13 19 20 21 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 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 -3.5764 3.2221 -4.1173 2.3172 0.9387 -1.8181 0.0642 0.4347 -1.3141 -0.9437 3.3416 -3.2552 4.7063 0.4431 1.0486 -1.9786 -1.2944 2.6049 4.8329 5.4796 4.8148 -4.5475 -1.4918 -1.4811 0.7159 0.6961 0.4818 0.0542 1.5686 -0.8189 1.3548 -1.0327 -0.2601 -0.1689 0.3821 2.5876 -1.7088 2.2149 -2.0611 1.6726 0.9778 -0.3905 1.0254 -1.6315 -0.0008 -0.0014 -0.0016 -0.0001 0.0008 0.0008 0.0002 0.0014 0.0002 0.0014 0.0004 -0.0002 -0.0011 -0.0006 0.002 -0.0004 0.0018 -0.0008 -0.9094 0.0284 0.8766 -0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004B4200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.4509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17775567541767864096 11132069 177 18411416202505322857 11401426 45 18411132541606659709 11543360 7 15575003921812243027 11769659 78 18409444786709900586 12032990 46 18410296929854493059 12932764 1 17131536276857556628 13214271 11 18343299275658836583 13690532 89 18408602573703665858 14144814 61 18411982438456878754 14252887 29 17989218048734800702 14325111 11 18410575084663189344 18186145 218 16443062837171621629 193761 8 17690280409060359265 200 152 17989479728254502541 20281407 28 18412265038446054104 20510252 161 18200876171453820648 20645477 70 18341611456485800350 21267235 1 18338526321115250591 22485316 2 18410853261189360750 23402539 116 18342167873550721710 23463225 33 18409731746523248734 23559900 14 18412261723448680722 5104073 3 18411699868137076794 53655031 270 18409449146238739337 7364860 26 18195809789582741064 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 7.61 1.46 0.59 2.95 0.01 0 0.91 0.01 -0.3 0 0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 510.934 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.15 11 0.57 12 0.63 13 0.06 14 0.15 15 0.15 16 0.15 17 0.15 18 0.37 2 -0.57 22 0.5 3 -0.57 4 -0.55 5 0.12 6 0.09 7 -0.15 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 1 3 12 anion 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3