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ncbi.nlm.nih.gov 2012.11.26 55.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18270955731874337876 10291535 26 18340485556937127637 10816530 145 18130510842065508651 10930396 42 18334863797203131137 12596602 18 17822288020300024664 12988421 55 17060341803363287902 14363568 33 17982731067253956105 14705955 166 18335145284579557434 14932701 244 18335709338107173027 15131766 46 16845574218763563987 15347590 135 18261399969852050410 15419008 145 18197194986030131656 1577012 14 15410898453567783518 16067690 210 18263066748070487320 16114785 44 18199192781245763977 18603816 31 14345801543228634913 19309040 13 13542201428464979239 19315092 285 17459477830090905837 19611394 137 18336828688215353417 20721686 56 18341882039161665004 21033648 144 17775847895858987886 21223535 225 13901905609931815202 21639891 77 18187368766328933125 21792965 270 18409454713335000401 22956985 138 17687469374925721895 3418910 222 18188786049570644524 373842 8 18411695530373744028 397830 11 17896035615291714822 4073 2 18336265639973835638 4144715 1 18266747874867561230 42626532 9 17912391756713752558 4616759 239 18261381214072097226 5104073 3 18262518074962916714 9981440 41 18126281948699039815 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.52 19.05 5.43 2.37 39.86 6.56 0.47 -8.75 8.48 -8.05 2.43 -4.2 -1.46 4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.543 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 115 4 66 158 85 61 148 174 90 80 81 23 163 74 143 86 47 64 176 29 75 27 137 116 68 17 138 194 82 69 132 112 84 9 156 16 92 110 51 146 166 93 57 71 78 195 63 24 187 108 104 181 83 43 96 199 49 76 129 103 34 54 72 173 149 94 121 62 161 65 87 167 157 15 22 139 67 88 38 59 26 192 95 109 89 56 180 35 186 120 60 11 114 117 147 98 127 45 100 77 140 145 185 151 164 153 18 125 142 152 7 130 79 46 111 124 128 169 106 162 19 70 133 50 188 58 48 154 44 107 30 135 172 170 175 55 134 131 113 10 105 178 136 122 97 159 5 14 184 52 144 32 53 197 20 171 118 150 25 101 8 99 165 42 31 91 155 37 182 73 177 33 21 141 40 196 126 39 119 179 193 160 123 183 41 189 2 28 102 12 3 36 168 190 13 191 198 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.42 11 -0.23 12 0.3 13 0.3 18 0.27 19 0.27 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.27 27 0.32 28 0.46 29 0.05 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.66 56 0.37 6 -0.81 65 0.15 66 0.15 67 0.15 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 3 9 11 28 cation 5 13 16 17 21 22 rings 5 8 9 10 11 28 rings 6 29 30 31 32 33 34 rings 6 6 12 14 15 18 19 rings 36 1 0 1 0 0 0 0 1 2