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OpenEye Scientific Software 2019.06.18 123.0474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11671770572953673927 10066227 49 18410291450378758191 10411042 1 18338516323285804392 10622 236 17843662581957597999 10673678 19 17534921971952634012 11672396 167 18412256234650061295 11828532 37 18188220882728575147 11963148 33 18195805391319881102 12107183 9 18126012567965652249 12166972 35 18187370912947691213 12592606 108 18411698769010745375 13073987 5 18343022202971675233 13248334 5 18265897046015324256 13533116 47 18412544348817666193 1361 4 18338516469019592151 13782708 43 18260829306854029391 13974486 7 18336253545257390050 13989917 61 18412546539119644423 14068700 675 18265054635750856048 14118638 360 18342464776077112721 14347332 77 18411418397872421253 14347424 109 18272931613612945344 14919807 6 17749937870886766551 15152005 304 18339654321256969518 15183329 4 18342465841703268449 1577012 14 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576.95 23.92 4.73 0.86 40.96 0.34 -0.07 26.42 -0.06 -7.24 0.49 -1.29 0.42 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1230.09 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 2 6 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.38 10 0.12 11 0.03 12 0.62 13 0.5 14 0.62 15 -0.05 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.37 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.24 8 -0.49 9 -0.6 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings 30 0 0 0 1 1 0 0 1 14