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Szybki TK OpenEye Scientific Software 2019.06.18 48.1529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821731649598151931 10162869 55 17822006571214723183 106641 1 17313106388309735851 10670039 82 16845301505393536736 10693767 8 13038923088408129884 10753850 27 9295292729385221758 10968037 39 17561361782394355885 11315181 36 18259983778718624009 11524674 6 12179851598163343489 11724838 91 18040717008373575871 12236239 1 18412539912000365814 125118 31 18335138640249604917 12516196 113 17240483598293142461 12596602 18 18113054917957801395 12616971 3 13479143414383799235 13073987 5 15791999031180621861 13533116 47 17241042085375078378 13685833 64 8358257046915078884 13885169 127 10735888257228828179 14123256 10 17203609289596040193 14251752 14 9079122150363112859 14251764 18 16009033890772252327 14251764 46 15770058333158114308 14341114 176 16587738742635316036 15183329 4 14979966860823556598 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5104073 3 16009573673772513572 5283156 175 10159705689845922462 5758199 1 18260266373901246058 59682541 35 17603589663882024481 59682541 52 17274835623511906742 6438161 24 12175625049600766876 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 446.65 23.37 1.51 1.23 1.11 0.18 -0.01 12.16 -1.78 -1.2 0.16 -0.04 -0.13 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 913.71 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 59 74 57 34 82 42 56 55 73 78 44 45 88 49 39 85 89 64 58 43 31 70 81 33 80 36 87 51 86 37 75 23 83 61 66 20 8 41 84 72 22 4 63 53 30 24 77 48 91 12 21 92 18 76 6 69 54 25 52 90 26 60 3 65 7 50 16 46 67 71 9 29 14 19 32 40 17 79 13 38 27 68 47 5 2 10 28 15 11 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 10 0.3 11 0.57 12 0.06 13 0.69 15 0.12 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.66 33 0.37 36 0.37 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 donor 1 5 donor 3 16 22 23 hydrophobe 6 15 17 18 19 20 21 rings 6 3 6 7 8 9 10 rings 23 0 0 0 0 0 0 0 1 3