56951841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 16 6 7 10 8 9 11 12 20 41 8 28 29 9 30 31 32 33 34 35 12 13 15 36 37 16 14 17 18 38 39 40 17 19 21 42 22 43 23 24 22 44 45 25 46 26 47 27 48 27 49 50 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.8915 2.2295 -1.1307 -3.9584 -0.4088 -1.9484 -1.7118 -3.3621 -3.1305 0.1498 -5.3221 0.4874 1.1945 2.6079 -5.9737 1.9173 2.9567 3.6064 4.3055 -0.5084 4.9489 5.298 -1.4967 0.3805 -1.5963 0.2811 -0.7073 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.6049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17904192638939723623 10050765 1 18194402183441009706 10411042 1 18410294722178389179 10688039 33 18410295800209632970 11045515 52 18408599271105833117 12156800 1 17983043096564486765 12160290 23 17908952471177442225 12166972 35 18200316662270350515 12236239 1 14345783959796633063 12422481 6 17987533519490311155 12788726 201 18334850572424034562 13052359 8 17906446624242942186 13140716 1 18411978070116527240 13540713 4 17914610567532560686 138480 1 15167980741727274485 140371 6 18337398243712372874 14363568 33 17975706295948073093 14713325 29 18267019445185099910 14790565 3 16536800893602042979 14866123 147 17906451030774477651 14955137 171 18193841667609678650 15081414 286 18266737063954718817 151778 21 17616535494592797353 15664445 248 18124052362361478556 15927050 60 17545040407578760658 16087824 20 18265897965602101041 17138139 8 17263233447392375173 17357779 13 18270948081798592526 17980427 26 15910483688617360936 1813 80 18271823340161980951 18785283 64 18048035469753505763 19301676 85 16326828695623978142 20642791 178 17399229145850280656 20739085 24 18341341101015310579 21041028 32 18411699906949972309 21049683 271 18043540618684373989 21285901 2 18059585658972871590 21641784 216 18337126600454146300 23175994 123 18335984254922484143 23227448 37 18051974715136796764 23419403 2 17130115703486749610 23558518 356 18118410540307467418 23559900 14 18194676189221543163 23845131 108 17544194874984532821 283562 15 18335980861639890162 350125 39 18343581820509821272 38695281 34 17472981082900861160 4015057 19 18192987347940748507 469060 322 18337403646728529561 5104073 3 18128808643916439618 59554788 170 18342452669101634846 6086070 43 18116969223062440271 6669772 16 17046544873876006846 7164475 11 18337395950721991852 81228 2 18337943515644110288 9777508 108 18051128090661111168 9925002 15 18190201004427922852 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.97 9.15 6.37 1.02 1.04 10.31 0.09 -11.68 -1.18 4.41 0.9 0.2 0.25 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1155.462 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 4 9 16 1 14 2 8 15 12 10 7 11 6 5 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.11 11 0.27 12 0.11 13 0.47 14 0.09 16 0.47 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.84 4 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 16 17 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 3 4 6 7 8 9 rings 27 0 0 0 0 0 0 0 1 3