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2012.11.26 113.0687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18130776885536026311 10693767 8 18200888361040089966 11045515 52 18116434743376001428 11069576 57 18271799176903009127 11103572 155 18123185969486861703 11315621 246 17839192814088428102 11445158 3 16091568868603953060 11552529 35 17768810867027691578 11578080 2 17987500542510613896 12107183 9 18197510532708270393 12553582 1 18192170208499504642 12730499 353 17974013039957557921 12788726 201 17539683603980628033 13004483 165 17976537208831665561 13009979 54 17988373576137834211 13533116 47 18269554004930762191 13690498 29 17619371813723224854 138480 1 18408893923158265266 13911987 19 17900842735636600372 13968360 50 18120647191729249692 1454969 45 18410293602172840458 14674994 50 17626926609329681541 14767858 380 18190483622657004374 14844126 61 17396985656824271698 15042514 8 17615421263785199952 15131766 46 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18265047127688969999 613672 6 18261672567331800626 6669772 16 18122920978039725484 6677587 24 17180193145421341453 70251023 43 18408316697076384945 7970288 3 18340485556468804831 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.29 9.7 5.9 1.44 11.79 1.28 -0.28 -10.64 3.35 -9.19 1.21 1.92 0.29 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1097.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 11 9 7 8 6 12 5 4 1 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.27 11 0.72 12 0.41 14 0.31 15 0.1 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.9 35 0.36 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.57 7 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 cation 1 3 donor 4 2 4 5 11 cation 6 13 14 16 17 19 20 rings 6 15 21 22 23 24 25 rings 6 2 3 7 8 9 10 rings 6 4 5 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 1