5463880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 -1 2 -1 4 -1 6 1 7 1 8 1 1 2 3 4 5 6 7 8 8 10 10 11 11 12 13 14 14 13 6 6 7 7 10 11 9 15 12 13 12 14 16 15 15 17 1 1 2 1 2 1 1 3 1 2 1 1 2 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.4909 -1.433 -3.0585 3.6887 3.1305 -1.843 2.8216 -0.5824 -0.8289 -0.8827 1.4483 0.4663 -1.2496 1.0812 -0.2677 0.7629 1.827 -0.8483 3.0732 1.5978 -0.3474 1.7757 1.8919 0.5595 -2.8522 -3.9101 0.8339 0.1984 1.189 -0.5117 -1.1473 -1.5024 2.2353 -1.9393 -0.0001 -0.0001 -0.0006 -0.0006 -0.0004 0 0 -0.0002 -0.0005 0.0003 0.0005 0.0004 0.0001 0.0006 0.0005 0.0003 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00535F4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18122626046086047846 10967382 1 18266460004014172453 13380535 76 18264205803487842155 14648413 74 17616537259486596641 15042514 8 18336829800512182402 16945 1 18338799038837942694 17990270 104 17472416552419859425 193761 8 18050568435158615207 20510252 161 18343303682021294112 20645476 183 18115329799078845814 20871998 184 17984992754113563430 21524375 3 18200307710788072989 2334 1 18410575058898556385 23402539 116 18271234040774180687 23552423 10 17907857297687901925 23559900 14 18271812290460984614 241688 4 17906451387066450035 257057 1 17762892564880664486 2748010 2 18337399231491599287 3071541 12 17547293306903125140 3071541 250 17184481351979581518 43471831 8 18264204712513797795 54173680 148 18193839464439538578 7364860 26 17763181345543848711 81228 2 18196643218989816035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.42 4.09 3.58 0.56 2.98 2.24 0 -1.98 0 -2.21 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 557.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.83 10 0.13 11 0.13 12 -0.15 13 -0.17 14 -0.15 15 0.14 16 0.15 17 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 1.35 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 10 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1