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0.8765 -0.78 1.905 0.5829 -1.475 -2.164 -1.2706 -2.9491 3.0878 2.8313 3.3954 0.7774 -0.5999 0.7627 2.3419 -0.844 0.3974 2.121 1.9534 1.6714 -3.6478 -0.2825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387900700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.6659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335417989918779770 10581848 31 18114181882822173125 10816530 90 17749389308156063812 12128747 34 18343292674537235241 12156800 1 16546722488048649400 13617811 41 17894910741465623972 13811026 1 17989203750851988889 13947947 73 17131559353854008268 14020679 6 17313111869078519931 14040222 383 17168430471607389331 14170010 4 18333444361845584231 14849402 71 18186528692100393525 15183329 4 18040719169327246775 15264996 19 18054807087218827896 15328829 1 18341604958875255295 15439362 3 17680723810807014980 15840311 113 18202280333828345701 16090146 7 18059310824332539907 18365409 1 18129654348346314999 20587220 17 17346025784063731552 24771293 8 18263629826729910848 3044373 193 16917072191263303029 3411729 13 18340759437894642507 394071 54 18260823817426954393 3986486 107 18200891591024320742 4093350 32 17775000219353346638 513532 50 18130795559182800118 70251023 43 17972311816065244314 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 864.08 22.31 3.96 2.36 44.58 0.87 -0.01 -0.77 3.46 -3.02 -0.88 -4.38 0.85 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1879.354 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 475.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 27 36 33 40 15 7 32 25 18 17 5 12 20 21 42 8 31 6 35 43 9 37 23 2 38 14 34 41 11 13 4 30 3 19 16 29 22 26 24 39 28 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 1 1 0 0 0 0 1 1