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7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.8304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 15481847666901423891 10291535 26 14189309162219329147 10429389 143 12823297862288126859 10533779 1 16485307028433169449 10669705 176 8502368954343250856 11315621 246 14562534024480220883 11374522 81 18113337493269195283 11973863 73 18188769419266616696 12107183 9 18202006529705274409 12422481 6 18272377464421884581 12760667 363 18410851066819775228 13073987 5 17914332626670038193 13530399 1 11958855293758614474 13673619 4 18186237325555803812 13685833 64 18408600362713399720 13782708 43 17895467116008347656 14420673 8 18333452057873331227 14428016 545 18342461400517408017 14767858 380 11458424656366814625 15021287 119 18413110588942954393 15064986 266 17968102989170960796 15183329 4 18343020029522447164 15350500 55 12535347879430037986 15352257 5 17095243630917237187 15510800 12 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11527947838012353546 5381727 24 17989209249174999075 54039377 194 18260553299661025190 5470011 282 17530688693898886886 6058803 2 17628067120340972156 6327066 14 9295281751881440440 636775 8 17385733482754440002 8863177 126 17896323682478709946 9980921 7 11095583590956967794 999808 66 18186240628052981010 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 534.64 24.14 2.66 1.84 45.05 1.01 0.49 -17.68 9.96 3.08 0.1 -5.61 -0.58 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1075.941 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 55 89 70 64 44 52 74 66 10 63 62 80 9 60 51 14 67 86 83 35 81 85 11 61 49 72 39 82 65 76 32 36 59 19 50 33 87 88 54 31 73 71 37 23 2 53 24 13 68 77 45 79 43 56 29 30 41 48 58 27 4 75 84 17 78 25 40 15 20 47 21 57 69 16 8 7 42 3 28 5 22 12 38 34 18 46 26 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 1.45 10 0.36 11 0.36 12 0.23 13 0.23 14 -0.01 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.46 20 0.17 22 0.06 24 0.57 25 -0.11 26 0.44 3 -0.08 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.15 5 -0.65 50 0.37 6 -0.57 7 -0.85 8 -0.57 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 3 8 20 25 26 rings 6 14 15 16 17 18 19 rings 6 2 7 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 5