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18337685182562828035 335352 9 18410862032447081190 350125 39 18411419544697462379 4066623 53 18198356056675406830 53794403 172 18264767852073508197 5776283 40 18263933300640388292 58260988 393 14635142400238786511 9961470 85 18123464153826604281 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621 14.7 6.34 0.96 25.48 8.19 -0.21 -4.48 4.35 -2.74 -0.06 -0.18 0.4 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1297.736 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 50 35 90 62 26 86 95 30 8 84 27 44 91 89 12 75 48 77 96 32 14 56 24 42 67 39 97 82 34 93 94 81 103 57 69 13 61 60 11 54 31 46 47 88 66 79 83 73 59 43 65 40 102 20 52 53 17 4 45 21 100 37 72 7 68 80 64 71 38 58 51 63 15 41 18 22 78 76 98 87 29 92 99 74 19 70 33 1 36 3 55 2 9 6 101 85 23 49 5 28 10 16 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 2 -0.57 20 0.09 21 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.54 27 -0.15 3 -0.81 30 -0.15 4 -0.57 46 0.15 48 0.15 49 0.15 5 -0.73 54 0.15 55 0.15 56 0.15 59 0.37 6 0.27 63 0.15 7 0.27 8 0.27 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 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 21 25 rings 6 14 16 18 24 27 30 rings 31 2 1 1 0 0 0 0 1 2