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11007060 377 18261406542022145400 11135926 11 18334856079152038021 11421498 54 17346037736635358531 11578080 2 17344333691655620298 12838862 33 18336250302634922581 13150687 139 18410859841190561006 13631057 29 18342736270077179113 13811026 1 18409729607471409850 14068700 675 17989202660067855153 14117953 113 18333453119083753293 14394314 77 18340492171393258401 1454969 45 18412824664063126941 14856354 85 15339119061039671781 15131766 46 15432318164163126254 15297060 5 18202286905466328339 15328829 1 17459776855084808246 15361156 5 18116165540186316326 15849732 13 17822014215987173094 15890870 6 18408321082470752631 18681886 176 18335698355849922953 19958102 18 18341062826312040022 20028762 73 18272369728790405630 20197701 30 18335138661776714632 21133410 90 17202491185271384939 23559900 14 18261673778776470961 3383291 50 18341894061598195706 392239 28 18341909484166002809 4258327 124 17822588213013718124 463206 1 18342173410834600703 484989 97 18264209296061898419 57527295 17 18196630940907873637 59755656 520 18260543437466989886 6009941 240 17240490229760038930 6086070 43 17131272506047322314 9896288 288 17915185606959090480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 726.25 17.03 4.2 1.42 11.64 2.06 -0.23 -4.22 3.12 -1.67 -0.51 -0.9 0.14 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1575.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 401.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 101 24 79 117 90 146 138 70 179 103 150 126 58 149 93 154 115 147 156 171 2 65 123 131 105 169 83 143 60 75 128 159 180 106 178 130 59 144 162 8 108 94 170 118 36 112 50 116 119 124 73 137 142 31 85 157 39 43 63 136 177 102 164 174 74 49 175 76 139 95 41 37 99 161 57 98 7 110 92 51 133 132 135 32 35 160 46 172 91 71 82 64 86 111 55 158 72 29 114 121 122 129 166 67 167 56 87 127 100 125 25 15 54 145 40 120 19 134 104 165 182 148 84 151 80 34 181 97 10 38 173 48 16 44 88 153 168 176 107 141 18 152 81 3 22 6 62 26 53 47 33 77 13 78 42 4 9 140 109 27 17 66 52 21 12 96 5 113 45 11 20 89 69 155 30 23 14 61 28 68 163 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 0.37 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.2 19 0.12 2 -0.34 20 0.16 21 0.57 22 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.19 38 1.16 4 -0.34 48 0.15 49 0.4 5 -0.68 50 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.84 8 -0.62 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 5 acceptor 1 5 donor 1 6 acceptor 3 18 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 28 29 31 32 35 rings 6 23 27 30 33 36 37 rings 6 8 15 16 17 19 20 rings 38 1 0 1 0 0 0 0 1 1