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031B4B9600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.7844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16487249976414809488 10299344 5 18413393137676825986 10319926 262 17274836726923108781 10554248 39 12180118744901703416 10939801 23 18200030784809398686 11497681 19 18335422340514669254 12144603 126 18335433369600977101 12166972 35 18040434425543008749 12592606 108 18336543911469419695 12596602 18 18413107230389084608 12633257 1 16630519687372796837 12760667 363 18333734628767926051 12895837 130 8934700215569872723 13167372 99 9799688204012194986 13533116 47 18334860566554663724 1361 4 18412263947841644978 13668630 136 17530686528512501075 13782708 43 18338232661949116234 14394314 77 18410015416819637273 14556957 393 15792310171797445902 14671636 106 18411700985435546182 14931854 50 17603578626127537859 15183329 4 13045940192204708500 15188451 53 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66 3 91 78 20 36 40 47 72 84 8 15 27 73 23 93 53 37 6 35 42 98 55 10 94 28 76 85 96 61 13 32 41 92 11 56 57 80 21 74 58 59 45 63 33 7 9 87 68 25 71 90 49 38 89 75 5 51 34 31 43 39 12 62 54 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 17 0.3 2 -0.57 20 0.43 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.28 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.34 7 -0.34 8 0.06 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 5 1 2 acceptor 1 4 cation 5 3 6 7 17 20 rings 6 21 22 23 24 25 26 rings 6 4 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 1