2781066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 14 9 10 15 22 15 7 10 16 9 12 8 9 11 17 13 12 18 19 14 20 15 21 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 13 10 20 14 15 21 3 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 2.3313 -0.6749 -5.4649 -4.588 0.3507 4.0218 1.7314 2.1123 2.696 -0.7173 3.4674 4.374 -2.0203 -3.17 -4.4494 0.1487 1.4412 3.8048 5.4422 -2.0029 -3.2036 -6.3419 2.7057 -1.751 -0.6396 1.4665 0.3613 0.7591 0.0442 -1.2822 1.0232 -0.5263 -1.594 -0.5461 0.2049 -0.4808 0.2551 1.359 -2.1276 -2.6243 -0.736 1.2899 -1.5648 -0.2 0.0007 0.0006 0.0005 -0.0006 0.0003 -0.0006 0.0006 0.0004 0.0002 0.0001 -0.0003 -0.0008 -0.0003 -0.0003 -0.0004 0.0001 0.0007 -0.0005 -0.0014 -0.0003 -0.0002 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A6F8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.0819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410573989863175838 13081056 2 18407759244502027317 13167823 11 18342172293552604303 13922767 16 18410855455949317040 14123238 8 18260267447384587719 15196674 1 18410573964025138053 17802600 8 18408882923478384613 17834072 33 18341610455979576527 18186145 218 17967807254295684991 200 152 18131631171156486347 20606313 2 18410856564493932564 20645477 70 18340770351470449006 21267235 1 18340495482543491726 212847 35 18333453136084124332 22289505 5 18337386054811867524 23402539 116 18130780144882758565 23402655 69 18343019986546179364 23558518 356 17682677681581793922 23559900 14 18343018904678793826 3060560 45 18059864961038684094 351380 180 18409728456858024161 3545911 37 18412546539113421146 4047638 21 18411138056534539378 42 15 18261111850660528599 4214541 1 18410575072405911489 42788 4 18410575071962949255 4990 188 18201726136664820063 5104073 3 18408885165435158475 522135 26 18408323276628873638 58051976 100 18340486767669915087 602551 16 15936989538028775985 69090 78 18411696603888383223 7364860 26 18341612663761669008 77779 3 18410293618693105703 8272917 22 18271530797038932030 9709674 26 18411425037343468527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.99 10.4 1.95 0.59 11.25 1.01 0 0.33 0 -1.68 0 -0.06 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 579.864 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 7 4 5 11 10 3 8 9 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.62 11 -0.15 12 0.16 13 -0.14 14 -0.14 15 0.71 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.5 3 -0.65 4 -0.57 5 -0.55 6 -0.62 7 0.12 8 -0.15 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 3 4 15 anion 6 6 7 8 9 11 12 rings 15 0 0 0 1 0 1 0 1 2