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12 10 11 18 39 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 3.4974 2.9128 -0.4863 -1.8622 -1.1523 2.2216 -0.3565 0.4414 2.0556 1.9077 1.2796 1.5397 0.7443 -0.1032 3.2144 2.9655 3.8867 0.3899 4.1073 5.2678 -1.0717 -1.6152 5.4462 6.2606 -2.6913 -2.3841 -4.015 -0.5621 -4.7495 -4.5617 -6.2488 -1.6822 -5.925 -6.5045 -2.1667 2.882 1.1438 1.493 2.4168 0.9129 0.4005 3.1196 4.0515 3.4642 4.1909 3.3087 5.3294 5.5023 -0.9041 5.3238 5.9113 6.623 7.1277 1.2013 -3.1214 4.3287 -0.0503 -0.9629 -4.3203 -4.6256 -4.0142 -6.6751 -6.7583 -2.434 -2.1609 -6.5952 -5.8764 -6.0483 -7.5801 -2.6359 -2.9206 -1.7044 0.5698 -0.8056 2.4345 -2.2815 4.6269 -0.2751 -0.816 3.8538 -0.5119 0.9145 0.7762 1.7891 -1.2976 0.1455 1.3922 -0.9854 -2.0187 2.7114 -3.1575 -1.4099 0.5026 -1.4231 -2.8436 -2.2751 -0.9819 -0.0725 -1.5461 4.8924 -1.3168 -2.2305 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86.2908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17173781931753899035 10258939 38 18411689986013355970 11297750 10 18272366439383046328 11331351 85 18343309171764763265 11991303 11 17756436958562581205 12107183 9 17916604059291196795 12788726 201 18189617137935835739 12988421 55 16410086370921580720 131258 43 18194147280545375054 13533116 47 17775288317180768603 13540713 4 18128798790902447752 13690498 29 18338802216982341374 13757389 114 15092297774764211199 13911987 19 17832734600804096124 14114206 34 17676780785899768385 15324884 4 17985234466657593828 15420108 30 17260448792371277912 15775530 1 17986087657721459576 1813 80 18342744030560499211 18365409 1 18048325440033883397 19301676 85 16181312721154937534 21049683 271 18272097153623670140 22182313 1 17915434161543980616 23559900 14 18194688292017240643 244849 19 17914871194278626088 24771750 20 17178011791344902373 3103668 31 18263085410383811661 3380486 145 17557668551899939124 3388396 114 17753931399692285948 4066623 53 18334860549495919716 4409770 3 17979925908253952365 463206 1 18412270561822717030 5104073 3 17059506269754313395 9658208 31 17975957788006218533 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 675.99 12.26 6.02 2.53 5.77 9.72 -0.42 -19.14 2.14 3.03 3.45 -1.7 1.47 4.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1445.772 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 3 10 9 5 8 7 11 6 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 2 -0.57 21 -0.15 22 0.62 25 0.01 26 -0.15 27 -0.14 28 0.3 29 0.14 3 -0.57 30 -0.29 32 0.28 33 0.14 35 0.28 4 -0.57 49 0.15 5 -0.56 54 0.37 55 0.15 56 0.4 6 -0.66 61 0.15 7 -0.47 8 -0.73 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 17 19 20 23 24 rings 6 27 29 30 31 33 34 rings 6 7 14 21 22 25 26 rings 8 6 7 9 10 11 12 13 14 rings 35 4 4 0 0 0 0 0 1 2