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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000101A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.9866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.392 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18196909138475865066 10498660 4 18336540526111901024 10670039 82 18334583391488550092 10906281 52 18113910325287970849 1100329 8 18263638640403729155 11578080 2 14763250890191102625 11646440 116 18411705426220266435 12011746 2 18410569587664278375 12236239 1 17312817182613652810 12390115 104 18127700331367754745 12553582 1 18338505422294829763 12788726 201 18334289838726206241 12954195 1 18270974423028145638 13140716 1 18191298493146584147 13533116 47 16056885736757572030 13540713 5 18046343024594230251 13617811 41 18334296474102577285 13782708 43 17704355450618271510 14178342 30 18264193721713619048 14790565 3 18336549412352101465 14955137 171 18267032832973006923 15629462 23 16556512465961216048 15961568 22 18265610065185763840 1601671 61 18260260858667567134 16752209 62 18335144176530624928 17349148 13 18040434391019687568 20510252 161 18342167834980789049 20691752 17 17242745182100610066 21033648 29 17631997702621661416 21267235 1 18336552715809589115 21641784 216 18114467772887730869 21857420 4 15975770593004462062 22122407 14 15647064741539306076 221357 26 18130787841590714360 2297311 6 18412833485952313557 23366157 5 17608369043539261314 23557571 272 18272092673313702804 23559900 14 18339927129389447404 23569914 152 16906924506661555469 23569914 2 15980836794866788297 244849 19 17417236629815110032 25147074 1 18042686087981219298 283562 15 18410571743700996313 3004659 81 18114463456450554357 335352 9 18408880768406667535 34797466 226 18272938266917992548 34934 24 18337938057220841635 350125 39 18265325102257207226 46194498 28 17917435337315606676 469060 322 18335427846167488049 5104073 3 18265045847894438819 59755656 215 18411133623880604087 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 530.53 12.02 3.24 1.41 2.36 2.15 -0.47 -3.59 -3.2 -2.98 0.42 2.71 -0.02 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1146.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 15 16 11 17 5 10 9 12 13 8 4 2 6 3 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.19 10 -0.2 11 -0.2 12 0.1 13 0.27 14 0.37 16 0.37 18 0.1 19 -0.05 2 -0.36 20 0.08 21 0.09 22 0.03 23 0.19 24 0.47 25 -0.15 26 0.27 27 0.71 28 0.28 29 0.1 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 4 -0.65 43 0.15 44 0.15 45 0.36 5 -0.57 52 0.5 6 -0.37 7 -0.84 8 -0.9 9 0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 2 acceptor 1 22 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 8 donor 3 4 5 27 anion 6 12 18 20 21 23 25 rings 6 6 12 19 21 22 24 rings 6 7 13 14 15 16 17 rings 28 1 0 1 0 0 0 0 1 1