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-0.9058 0.8393 -0.52 0.0635 0.426 0.5587 0.5737 -1.0648 0.3126 0.5519 3.536 2.1443 2.6112 2.7456 1.0613 1.4666 -1.6034 -1.2411 -2.2401 -0.4734 -1.747 0.6381 -1.7874 1.126 -1.9031 1.5469 -1.4725 1.5765 -0.8411 0.2513 0.8411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435165100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.2689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 49.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12319736968726481574 10280341 67 10809931612902632078 10930396 42 14979944848763171914 11331351 85 18412820313583912725 11828532 37 17676779759550420354 12120059 9 18127950070920753311 12539765 74 12035993665569042401 12838862 33 15625955206015246587 13383665 225 13985202377912496351 13533116 47 18131068273069876176 13782708 43 18343582945042088296 13914758 101 18343587317751611409 14028597 1 16486984968364421115 14216079 64 18410854356422053702 14400156 162 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16337823945477025462 4093350 32 18264204897609322316 4258327 124 11530771392167043507 439807 62 18412825772634453878 4403749 210 11024107638849830981 474113 269 17775566399264521759 5104073 3 14763523538782867294 5718773 13 18337107874592011310 9689198 14 8646768906496409162 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 608.38 23.64 2.73 1.78 0.76 0.67 0.65 21.62 -1.19 -3.06 -0.24 0.7 -0.54 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1291.625 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 74 34 80 48 78 39 20 73 11 14 25 18 38 64 24 3 26 82 71 27 8 22 21 49 77 56 79 59 55 67 29 6 81 16 83 68 1 54 62 61 66 17 30 15 51 75 42 13 9 60 52 70 47 46 72 65 76 44 36 50 4 57 19 33 7 28 43 5 10 85 37 53 69 35 40 31 58 32 41 45 12 23 84 63 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.45 10 0.23 11 0.28 12 0.58 16 0.66 17 0.57 18 0.42 19 0.2 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 4 -0.57 43 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.59 7 -0.65 8 0.36 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 10 14 15 hydrophobe 4 6 9 11 12 rings 6 20 22 23 28 29 31 rings 6 21 24 25 26 27 30 rings 7 1 6 8 9 10 11 12 rings 31 3 3 0 0 0 0 0 1 4