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2.1456 2.8021 2.4511 -2.5295 -1.8058 -2.3408 1.3625 0.1926 -1.55 -0.3825 0.0934 1.2565 -0.7639 -1.7632 0.3279 0.7134 1.4996 -2.0975 -2.769 -1.8528 1.745 2.6276 2.0381 -2.7772 -1.7805 -1.9285 0.5819 0.7269 1.5569 0.2683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011DB900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.5818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12607402191886487846 10595046 47 18411138034642880494 11524674 6 16343701041486457143 11545043 162 17346598556200572401 11578080 2 17344335911953284778 12011746 2 17821728342499655775 12107183 9 17763466114902790441 12166972 35 18272373100223649368 12236239 1 18343303660477813980 12516196 113 18411980269266577944 12596602 18 17988924474676961920 12788726 201 18191024508693753152 13533116 47 18270118044792871000 13583140 156 16558746772330678721 1361 2 18409730655887197598 13782708 43 16917066672309235119 14347332 77 18342173371631093341 14528608 73 18259704505889251598 14787075 74 18333733506990378953 14790565 3 17968667007869696692 14840074 17 17458068166011273055 14856354 85 17703794721684622773 14955137 171 17775282772309021328 15082195 135 17751091421207965676 15183329 4 18186520990517221270 15788980 27 18113902632526945713 15799311 1 18200888287356115359 17349148 13 18272374178597550089 17844677 252 17704072897535937880 17857418 61 18409727365577453135 18681886 176 18411415137859959200 18927931 339 17917993893617412039 19958102 18 18187641409887831222 20028762 73 18412820274765682838 20775438 99 17549234370566509511 21033648 29 15195280876910733019 21236236 1 18411139121791956371 21267235 1 18335424595515190515 21424621 283 13840807883643717231 221357 26 18334573538200667500 22393880 68 18114453470683304445 22950370 63 18412263913048636300 23522609 53 18194994926480289660 23559900 14 18262516021752011441 23569914 152 16451460688269161231 23569943 247 18046346332326489682 24771293 8 18335135440831675060 3004659 81 18260268517422294610 34797466 226 17417817287665699296 350125 39 18409729556506906033 3633792 109 18260257560865679917 397830 11 16557885948931029034 4015057 19 18040724700544120913 4073 2 17967822672954192458 4325135 7 18259704480398977526 4340502 62 13912321283154215888 497634 4 18341332210850180765 504579 68 18336536175763516543 5104073 3 18342736295382279320 6086070 43 17845921975800852665 7495541 125 17847057809027696680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 15.73 2.35 1.6 1.45 0.15 -0.03 5.51 4.19 -0.81 0.02 -0.04 -0.07 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 0.14 14 0.14 18 -0.29 19 0.28 5 0.14 50 0.15 8 -0.28 81 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 3 11 27 28 hydrophobe 3 25 30 31 hydrophobe 6 10 12 23 24 25 26 rings 6 2 3 4 6 7 9 rings 6 2 3 5 8 14 18 rings 6 4 6 11 15 19 22 rings 6 5 8 10 12 13 16 rings 31 8 8 0 0 0 0 0 1 1