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-0.8371 -1.6151 -1.6652 1.3716 2.0634 2.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04330DC100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 129.6452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334862752739983689 10299344 5 17676209061507287858 10319926 262 18410288159415315027 10411042 1 17977950417458161087 10554248 39 18261664905362832766 10835480 77 18202275931692946776 11315181 36 17095531708155408229 11524674 6 17847061090736477071 11646440 116 18060144240543463841 11719270 70 18272931592444122582 12107183 9 18262511490930311930 12166972 35 18187089485152655005 12236239 1 17749109988994511364 12403259 415 18343861130612277937 12596602 18 17603305959685594097 12788726 201 17774161180312100657 13402501 40 18344146981675320837 13533116 47 17703515398497564014 13914758 101 16008739200724367743 14251764 18 18186523219415090628 14856354 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56 18267872683388526067 559249 180 18407758123088230099 59755656 215 18342179925709184182 59755656 520 17385443250128468355 7226269 152 18202003218243388921 9981440 41 18409735054076198923 9995097 60 18344148085719240998 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.66 20.1 2.32 1.09 4.09 0.21 -0.44 -4.66 -3.89 -2.56 0.33 1 -0.22 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1122.815 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 282.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 59 45 51 68 83 74 94 25 102 37 58 65 5 84 67 40 36 62 66 14 6 93 81 29 46 98 18 79 73 54 17 64 31 52 86 101 63 23 43 53 69 21 103 70 2 32 20 76 78 99 26 30 48 19 55 96 22 92 39 41 35 85 38 33 71 15 61 82 42 4 91 97 24 75 60 16 87 27 49 100 80 95 90 57 9 34 47 89 44 10 56 8 50 13 77 11 3 88 7 12 28 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.36 10 -0.62 11 -0.9 12 1.06 13 0.27 14 0.27 15 0.37 16 0.37 17 0.72 18 0.27 19 0.44 2 -0.36 20 0.31 22 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.81 37 0.36 38 0.36 39 0.4 4 -0.84 43 0.06 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.53 6 -0.7 7 -0.99 8 -0.46 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 cation 1 7 cation 1 7 donor 1 8 donor 4 4 9 10 17 cation 5 5 6 8 12 19 rings 6 20 21 23 24 25 26 rings 6 3 4 13 14 15 16 rings 6 9 10 17 20 21 22 rings 28 1 0 1 0 0 0 0 1 6