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42 16482174837148165120 10411042 1 17909831269358974983 10595046 47 18336548338994951180 10622 236 18262782073464732690 11049842 53 18125468356906414814 11756154 67 17762621690622647590 11796584 16 18272657814507469222 12107183 9 18192428563751566274 12236239 1 18186240623462842001 12422481 6 18191585246864889564 12523318 42 18201427104088592002 12553582 1 18053666051841393951 12616971 3 18040153998538369784 12788726 201 18266748059018398515 12839892 36 18272085007092848982 13140716 1 18128539452139584329 13167823 11 18334858333646007826 13540713 5 18261681462456665252 13583140 156 17489861648888133230 13726171 33 17842586160010947928 138480 1 16827290131189597493 14347332 77 18339636862577868959 14420673 8 18124031235544332890 14739800 52 18198337550041610040 14790565 3 18198923417977394185 14844126 61 18412538847376192419 15021287 119 17749109950725076964 15042514 8 18340773736510956323 15131766 46 17025176243400076469 15250474 111 18408597080968554266 15842332 3 18187941624149505572 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18410007745627647120 6058803 2 18261964041171418708 6700243 42 17483999151441205957 67856867 119 18263362667481143356 9981440 41 18124321510940220977 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.96 12.94 4 1.25 13.07 1.82 0.15 1.84 -3.32 -4.94 0.08 1.65 -0.29 -3.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 5 1 6 4 8 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.33 10 0.13 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.14 25 -0.15 26 0.23 27 0.27 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.15 41 0.15 5 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 26 hydrophobe 3 2 3 10 cation 5 2 3 4 5 10 rings 6 11 16 21 22 23 25 rings 6 4 5 6 7 8 9 rings 6 6 8 12 14 17 18 rings 6 7 9 13 15 19 20 rings 26 0 0 0 0 0 0 0 1 1