4167268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 11 11 12 12 13 13 14 7 8 9 19 20 10 21 22 6 7 11 8 12 9 10 10 13 15 14 16 14 17 18 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 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 -0.532 -0.5321 -2.9455 -2.9455 0.7318 0.7318 -0.5369 -0.537 -1.8172 -1.8172 1.9461 1.946 3.154 3.1539 1.9728 1.9727 4.0946 4.0944 -2.8626 -3.8611 -3.8612 -2.8628 2.6687 -2.6687 1.4487 -1.4485 0.6957 -0.6958 1.4417 -1.4417 0.6733 -0.6732 1.3943 -1.3942 0.6963 -0.6964 2.4807 -2.4807 1.2394 -1.2395 2.4578 1.0187 -1.0183 -2.4576 -0.0034 -0.0036 0.0028 0.0016 -0.0003 0.0001 -0.0013 -0.0009 0.0007 0.0006 0.0002 0.0011 0.0011 0.0015 -0.0001 0.0014 0.0014 0.0022 0.0036 0.0048 0.003 0.0022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F966400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.6154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266740173268071110 11132069 177 18341608183714900216 12382932 28 18412260644779036384 12423570 1 12535046603957896858 13140716 1 18410856516774513121 13380535 76 18266455404341614279 13897977 150 18339075995440603173 14325111 11 18410575084826791104 14790565 3 15595564016985384681 15775835 57 18335709295205095376 16945 1 18410573985531233286 17804303 29 18413387614744522354 193761 8 17690279309406274223 20510252 161 18272090512897615464 20871998 184 18273216412793817519 21501502 16 18410575089279812588 22802520 49 18057621883818364462 2334 1 18410575119159960837 23402539 116 18271231824333724559 23463225 33 18408041801377726432 23552423 10 18261112993295779228 23559900 14 18343024368546867100 241688 4 18410291419348136105 2748010 2 18410573993873261183 2897 32 18336547114485971718 5084963 1 18058725793455416258 528886 8 18339074900107742361 53812653 166 18342735213013700856 6333449 129 18411416211163907068 8809292 202 18335426720780223034 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 266.41 4.38 2.46 0.59 0.7 0 0 0 0 -0.77 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 590.383 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.3 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 22 1 -0.57 10 0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.57 20 0.4 21 0.4 22 0.4 3 -0.9 4 -0.9 5 0.09 6 0.09 7 0.47 8 0.47 9 0.11 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 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 5 6 11 12 13 14 rings 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 11