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2012.11.26 108.0172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 18271811250409577724 13347071 3 18413108372554973184 13383665 225 18189075165831472206 13642711 20 16827252245425901287 14068700 675 18409448124274191876 14294032 229 18115021888963569316 14394314 77 18336550421790897765 144659 178 18411131455417965809 14725015 67 17188406609240341393 14747282 140 18266463105941585173 15276724 80 17968651615186929734 15297060 5 18200878358061276865 15320467 1 18268422435487676313 15444296 7 18187941555514593277 15781502 685 17756720985156580644 15890870 6 18337669708122850549 21795232 40 17898839163927214669 22121540 332 18130492098959389608 3918712 181 18265329496003651345 4394409 98 18191297175515388093 50677037 204 18336549309030052968 6475588 51 18410007732738178536 9982175 49 17895493474033343828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 836.11 20.5 7.2 1.67 32.19 3.01 -0.61 1.45 -0.78 -10.71 0.46 0.65 0.71 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1796.897 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 66 58 101 15 12 80 120 95 64 62 8 37 16 50 36 18 28 33 7 71 60 38 44 94 57 89 47 81 119 113 91 86 68 85 104 97 92 11 99 112 22 77 27 67 5 17 83 14 54 105 87 114 88 61 118 9 55 117 46 108 40 109 82 93 107 51 76 32 30 2 6 26 13 111 59 31 116 84 49 63 110 42 56 65 39 103 52 79 78 106 34 72 23 90 21 70 48 69 96 115 53 43 25 3 10 74 73 29 20 98 4 102 41 24 19 75 100 45 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.18 10 -0.62 13 0.27 15 0.45 16 0.06 17 -0.04 18 0.09 19 0.05 2 -0.19 20 -0.15 21 -0.15 23 0.66 24 -0.15 25 0.31 26 -0.15 27 0.41 28 -0.15 29 0.1 3 -0.28 30 0.47 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.28 37 0.42 38 -0.14 39 -0.15 4 -0.43 40 -0.15 41 0.19 42 -0.15 43 -0.15 5 -0.57 52 0.36 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.9 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.6 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 8 10 27 cation 3 9 10 30 cation 4 11 12 14 16 hydrophobe 5 3 17 18 20 21 rings 6 19 22 24 25 26 28 rings 6 29 31 32 33 34 35 rings 6 38 39 40 41 42 43 rings 6 9 10 22 25 27 30 rings 43 0 0 0 0 0 0 0 1 3