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2012.11.26 80.6712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.855 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 9222952522230506572 105312 117 17346606300047946766 10533779 1 18267294344678994889 11135609 201 18199757960245190057 11370993 144 18187082810794250870 11963148 33 10447390704590593788 12107183 9 18191013513751457802 12422481 6 17240765034457080750 12760667 363 8286196137737365937 12895837 130 18409732876242481677 12975358 362 18120397375158074729 13073987 5 18261954141535889866 13103583 49 12685388301181600669 14202776 33 17985267619346362350 14251764 30 8934704600657803869 14251764 75 18197224637962545481 14294032 229 18130788980295592279 14950920 106 15936705851228679797 14951699 99 18187937166131733844 15021287 119 17095239263558093028 15064981 113 16987999363104887212 15183329 4 13039191394772296396 15510800 12 11097851869800779057 15803439 3 16486682585465426141 16110190 28 18114185245981713964 16120349 189 18336543812052111301 16992828 155 18334849503072604501 17780758 139 12829483736407391935 19438510 23 18261958432081274073 19958102 18 12967122813933822684 20511986 3 18272080605146522530 20775438 99 9506610012396248301 20982279 24 14708309360015695800 21033648 29 18263376814902267821 21054139 6 10952056654502749756 21130935 74 18262509412752359602 21307412 95 9799115303142432105 21401589 2 18340496573728656651 21756936 100 18412822508137542607 2303208 19 13840251599468735914 23522609 53 17531824553650162692 23559900 14 17845662439258997446 23569914 2 17270837863315847616 270888 7 18339359639813901501 2748736 6 18339354171840622456 2838139 119 18271520983423606860 4015057 19 12823012088682674618 4144715 1 18336274517550345954 4169191 19 17751919366765463644 44802255 64 17417251069532096182 474113 269 11603408468464312921 484985 159 9079118860982309237 5104073 3 17749384854417799146 5372103 7 17824805777796263061 57724786 102 18124035624752281603 6036956 94 18410865330122679881 6086070 43 16845562133153023002 6327066 14 18339357462297007837 636775 72 18195242446442447544 7226269 152 18272655653637954496 7808743 9 18411979152838584771 7970288 3 9222643606634616165 999808 66 12251895993618557816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.66 18.18 3.84 1.4 27.77 0.73 0.1 18.34 2.65 -6.37 -0.44 -1.13 -0.27 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 50 23 42 29 28 35 13 34 43 45 39 15 51 19 5 46 48 14 41 38 37 32 6 31 9 40 27 33 30 20 16 24 49 47 17 21 36 10 18 2 11 8 3 25 44 22 4 12 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.09 27 0.42 28 0.06 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.57 6 -0.85 7 -0.84 8 -0.55 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 8 15 18 19 23 rings 6 13 15 16 17 18 22 rings 6 14 20 21 24 25 26 rings 6 6 7 9 10 11 12 rings 28 0 0 0 0 0 0 0 1 6