4184 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 3 5 8 4 7 12 4 6 21 22 23 7 24 25 9 13 26 27 11 14 10 15 11 28 29 16 30 31 32 17 33 19 34 18 35 20 36 18 37 38 20 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 3 1 4 6 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.4556 3.3078 1.1406 2.5114 1.2447 0.4318 2.5917 -0.9324 -0.5275 -1.0545 -1.7227 4.6166 0.8223 -1.5963 -1.0607 -3.1207 0.2843 -0.6555 -2.9873 -3.7492 1.3168 2.3625 3.0707 0.7317 1.3956 3.183 2.4334 -1.7638 -0.2395 5.1693 4.5363 5.224 1.5678 -1.037 -1.8097 -3.7259 0.6044 -1.0778 -3.4728 -4.8304 1.2067 1.1031 -0.0413 -0.1084 2.4337 -1.3819 2.2885 1.3301 -1.6453 -0.5471 0.5079 0.9976 -2.4435 2.2872 -2.9398 0.6389 -3.7227 -3.9719 2.416 1.5922 0.0595 -0.2574 -0.979 3.2973 2.6415 3.1907 2.2319 -0.9442 -0.1109 0.136 0.8916 1.8835 -2.2772 2.9442 -3.1489 -0.0048 -4.5222 -4.9656 3.1604 1.69 -0.1194 -0.0583 -0.5301 0.188 -0.2841 -0.3342 0.4238 -0.1324 0.6623 1.5446 0.6986 0.5863 -1.1776 -0.9219 0.7968 0.717 -1.0375 -0.0463 -0.8976 -0.0781 -1.6117 1.2673 -0.1788 0.1581 -1.3512 0.2257 1.5094 2.2819 2.136 0.1956 1.6743 0.37 -1.9529 -1.5845 1.5571 1.3502 -1.699 0.0679 -1.5221 -0.06 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000105800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.4197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17691699199814121668 10764073 3 15943691881886503634 10871710 139 17325788361594153356 11578080 2 15580621026197519110 12035758 1 18340219479413288290 12422481 6 18122089703962006443 12553582 1 17040360683710020138 12643181 29 18341337722200316798 13004483 165 17763733695676440562 13140716 1 18120661235981813281 13681431 1 17549811196999276082 14817 1 13465883033411430795 14840074 17 15312904869956998865 15042514 8 18264210399002934090 15309172 13 18412547604307976384 16728300 4 17534034416696203770 16945 1 18187368782622533712 19591789 44 18410295774613941462 19930374 2 18266753547891429843 20645477 70 17978497651719538869 20905425 154 17608361342261511448 21524375 3 18407759248306241441 21731228 192 18411136939447520560 22112679 90 16399188187169989603 22182313 1 18266484081770178139 22907989 373 18047198736688055445 2334 1 18336274422501090538 23388829 49 16898500606519709009 23419403 2 17541990461143481379 23559900 14 17616522969892876360 23728640 28 18337942498031948498 238 59 18046036325659829309 257057 1 17475230683374052203 2748010 2 18191613902691678603 3091708 16 9194657753845664185 352729 6 18339088201658621517 5262128 65 17335621908461591759 532947 4 18125157135255437934 6138700 20 17979072683526908526 7364860 26 17978507533953528469 81228 2 17832691749055163473 84936 182 17985825930345187800 84936 31 17555147187158934203 90316 7 17763188337750769282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 401.63 5.15 4.67 1.1 0.89 4.77 -0.05 -5.42 -0.46 0.82 0.92 -0.25 0.33 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 880.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 1 7 6 8 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.84 10 0.29 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 0.51 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 5 0.37 6 -0.14 7 0.27 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 cation 6 1 2 3 4 5 7 rings 6 6 9 13 15 17 18 rings 6 8 11 14 16 19 20 rings 7 1 3 6 8 9 10 11 rings 20 1 0 1 0 0 0 0 1 1