6817 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 11 4 5 8 6 7 6 9 7 10 11 12 17 18 19 13 20 14 21 15 16 22 15 23 16 24 25 26 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2.5257 -0.3367 0.0666 0.9623 -1.4547 1.069 -1.2278 -0.6407 2.1286 -2.7932 2.4354 -2.3071 3.4322 -3.8607 3.6192 -3.6182 -1.2087 -1.2089 0.2515 2.1548 -3.0447 -2.1251 4.29 -4.8819 4.6054 -4.4461 2.4098 -1.4589 1.3651 -0.9457 -0.5761 0.5485 0.8194 -2.8925 -1.6156 -1.0171 1.1911 1.7166 -1.0015 -0.1145 0.3189 1.2523 -3.17 -3.1696 -3.5236 -2.7002 -2.0743 2.789 -1.667 -0.4849 0.7653 1.9546 0.005 0.001 -0.0012 0 0.0006 -0.0004 -0.0009 0.0013 -0.0003 0.0014 0.0006 -0.0019 -0.0022 0.0005 -0.0022 -0.0013 -0.8942 0.897 0.0017 0.0002 0.0026 -0.0032 -0.0037 0.001 -0.0032 -0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AA100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16753531588422007855 10608611 8 18410008840533408885 10967382 1 18338798909809530278 11132069 177 18412819170720794939 11471102 20 18410569548471353044 12251169 10 18408878560197371616 13140716 1 18410576141478410641 13221675 6 18410292497358605262 13380535 76 18412262843675840550 13897977 150 18410009910164648117 14144814 61 18410573963745271032 14325111 11 18410855460260290437 15196674 1 18410573972266549254 15309172 13 18411427197980420315 15442244 35 18267303119158666322 15536298 74 18343019982504425952 15775835 57 18335425633884205332 16945 1 18266741466116563206 17802600 8 18409161095535346517 18186145 218 18343025449697249893 193761 8 18050287269108138119 200 152 18131058325994171053 20510252 161 18272371966494493649 20645476 183 17969241077429825878 20645477 70 18339074883481891199 21267235 1 18410865351533160303 21501502 16 18339639069990254630 21524375 3 18335421240270162339 221490 88 18409176527632526386 2334 1 18410574006811040357 23402539 116 18343290466353897382 23402655 69 18341889654365274501 23463225 33 18408322155362737068 23559900 14 18272088276063601110 2748010 2 18409451375395298709 335352 9 18050285868975141343 5104073 3 18410575076083720801 528886 8 18411132498445957843 53812653 166 18341327821097808960 54173680 148 18192996151964147011 69090 78 18413102879318051663 7364860 26 18124314900389511191 8809292 202 18333737922227510163 9709674 26 18412831317025984318 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 6.33 2.46 0.6 0.66 0.59 0 -1.34 0 -0.29 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.057 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 -0.15 11 0.56 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.63 4 0.11 5 0.1 6 0.44 7 0.18 8 0.37 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 3 acceptor 6 2 3 4 5 6 7 rings 6 4 6 9 11 13 15 rings 6 5 7 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 1