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ncbi.nlm.nih.gov 2012.05.21 039BD7B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259702307129798938 10050765 1 18122909720355039248 10299344 5 13110962015562769773 10835480 77 18336544928748726541 11315181 36 18272937112056833465 11409948 41 16486426370235803750 11456790 92 13695588845347857276 12013929 2 18261112934100427018 12013929 94 18201719609406903927 12082328 90 17489314057742952915 12089408 11 17603304856348009890 12133447 93 18189346688140064140 12373685 5 16588021329196641906 12592606 108 9511461121477959016 13673619 4 11815893453295234890 13811026 1 18335142007297749496 14118638 360 16702028517386213539 14216079 64 8502379927973850048 14251764 18 17458062668273525867 150020 25 18413674599752791038 15247644 1 14908180837256610556 15289351 153 18272087159424819728 15347591 1 18193275191625432827 15461852 350 18411704313718624743 15510794 2 18411421700675781214 15530121 191 18412539925234219856 1577012 14 18040992913062501523 15840311 113 18113904888598249116 15890870 6 18411140277855869544 16989713 51 17988071327470833175 1754911 235 18273213092726043053 17686467 74 18114181965137979961 17899979 19 18411985771104444904 18608769 82 18412262873666745690 19301679 30 11386633102179618170 20105231 36 12535340225930504013 20721686 124 17988929938836206230 21130935 74 18114743733369370755 21792934 111 18341043048751967994 22224240 67 18259984890303270682 23559900 14 18410848859982285713 23576562 1 17774426308976098229 24771293 8 18040154002922943389 249057 3 16200428096175228556 335507 130 18261680354856126215 3552219 110 17346610680972501113 395649 100 18114181986639833619 4073 2 18113624460955690403 4403749 210 18339079409908630834 44280117 145 18410575133168859407 45377200 153 16128365026392122983 4625314 4 18412265043047346710 5758199 1 17603586322381624794 59682541 35 18261960737966943890 6201320 215 14273997902776796919 636775 72 18262798468019617885 6691757 9 15791738516340739793 67123 10 18411982476990375411 99344 41 18333732420389955279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 642.64 34.15 2.74 0.84 7.67 0.15 -0.01 15.39 -2.54 -0.92 -0.09 0.37 0.13 3.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1443.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 39 40 45 31 28 35 30 16 13 21 44 43 23 18 19 38 8 25 14 37 41 33 9 27 12 46 42 4 26 29 32 5 17 48 22 24 2 6 47 20 10 34 15 7 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 -0.57 11 0.12 12 0.12 13 0.3 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 -0.15 2 -0.19 20 0.23 21 0.12 22 0.63 23 -0.15 24 0.13 25 0.54 27 -0.15 28 -0.15 29 0.05 3 -0.57 30 0.19 31 -0.15 32 0.19 33 -0.15 34 -0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.27 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.48 7 -0.55 8 0.03 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 3 8 10 24 cation 5 8 10 17 20 24 rings 6 11 12 14 15 16 19 rings 6 17 20 21 23 27 28 rings 6 29 30 31 32 33 34 rings 6 6 7 11 12 18 22 rings 34 0 0 0 0 0 0 0 1 8