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-0.8744 -1.4507 -0.2185 -0.2889 1.1847 0.3702 1.3992 -0.0417 -0.1117 0.0714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095816500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 67 16772972285477347729 10571361 74 18336260133699882970 10670039 82 13623518031384897774 10939801 23 18129379462101454406 11809386 21 18409731738255249601 12107183 9 18270977769372704745 12166972 35 18113621205000714636 12596602 18 17845935131242917370 12616971 3 18115042809316959156 12633257 1 15338828802638387244 12760667 363 18273214223130545223 13782708 43 17967533488653577223 13885169 86 10303801112488115650 14211702 104 18342182120485373798 14251751 18 18408885139670557468 14347332 77 18408886235040412877 14951699 99 11095892583087530043 15019793 15 17763464315444595863 15183329 4 18186524302243208426 15188451 53 18272647935465353920 15519825 34 14691992748554590871 15728490 51 18341890810613284118 17780758 139 18060419084560063657 17857418 61 18410858750447715402 19784866 240 18410296912922829637 1979834 28 17203339904984229046 20028762 73 18411137992490617566 20567600 247 18408603673352697242 20567600 70 18412261766081907570 20691028 202 9799397924157913946 21033648 29 13973425534367301633 21033650 10 16660915592023775749 21197605 99 18413388735890080142 21223535 225 15430305894031869535 21315764 119 17748823025598249159 21585481 104 17022614282981552591 21585483 132 18266159794776421031 22393880 68 17967802834600634573 22864921 10 10591780782946346146 23522609 53 18120408481758515805 23559900 14 18338789113517071225 270888 7 9295292733268699911 3004659 81 18260824934165891369 312425 54 17630051456062268914 329604 57 18412267246233376022 3504750 166 18049441448904797296 373842 8 18341334379709114278 38570 142 9655577439763547816 4058900 60 8862672325420678277 439807 62 18334860554281529247 5104073 3 17846503637987825248 531348 171 17969217833251585253 559249 180 18411982421583360841 57035037 87 12607129462169515929 5718773 13 18408601469950013206 5874358 3 16589692476357220602 59682541 35 18060409232495703154 60123966 16 15430333464028491430 6081469 158 18113329835158027455 6438161 24 18411131472444795551 7970288 3 18411418401571270022 96874 4 18335133172893491282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.77 19.5 3.29 1.08 5.78 0.44 -0.14 17.95 -1.07 -1.35 -0.27 0.16 -0.48 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 15 45 33 24 31 14 41 11 16 26 39 23 21 18 42 30 19 10 7 25 38 32 12 40 5 20 43 34 27 17 6 29 22 35 44 13 36 4 2 3 9 8 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 0.14 12 0.42 13 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.81 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings 25 2 2 0 0 0 0 0 1 2