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1.7.2 Szybki openeye.com 2012.11.26 104.6617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18271810090662639089 11136131 41 18196646517863271032 11399510 152 17974297818107206283 11456790 92 18338526240528990761 11720765 8 18411134762089609808 12107183 9 18410299069112145051 12633046 712 18335134336797772471 13636023 51 17845070966458516066 13692114 37 17332527873782590188 14394314 77 18411138030912591074 15320295 40 17774140311751992933 15361156 5 17458357328842819407 16992752 21 18338529534953633542 17844677 252 18193846066331533607 17868525 174 18411698824307477389 21703447 108 17979637058807786571 21716022 299 18042140855205341820 22889206 1 18127957814841734192 23559900 14 18337666525129733913 24893989 43 14952763844073853744 376196 1 16191996190553019328 4144715 1 18187649175826629307 463206 1 18334011705467114850 57816373 69 18201712925784014814 6086070 43 18411139177616033775 6697151 62 18342726438638024119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 737.61 16.09 8.1 1.94 9.81 8.89 -0.2 -20.55 -0.13 -7.61 -3.94 -0.93 0.93 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1541.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.8 Conformer RMSD 7 2009.12.17 1.4 Diverse Conformer ID List 6 2012.02.08 1 143 21 111 107 113 236 8 252 251 45 73 265 188 79 58 110 247 223 191 131 192 249 254 230 268 190 132 97 179 48 117 225 176 100 124 181 171 156 147 178 82 218 136 238 123 78 20 144 170 266 68 160 199 133 23 47 182 195 264 85 215 135 80 18 67 214 102 172 257 206 243 155 109 259 19 200 258 30 240 32 119 174 62 33 217 108 241 149 98 101 65 164 120 233 59 37 228 231 46 220 253 60 28 128 201 165 177 205 77 154 36 208 168 54 63 255 10 150 141 198 76 126 139 26 245 140 142 130 161 209 42 267 261 211 74 248 194 13 204 242 31 103 53 212 44 99 263 158 43 203 69 56 197 88 84 134 226 232 193 24 229 115 169 202 72 27 121 138 148 244 224 105 87 50 235 4 114 184 81 25 262 86 116 64 145 89 239 151 222 127 187 250 71 52 157 55 91 183 153 159 210 207 66 137 221 83 96 75 12 122 95 196 227 166 7 129 90 146 125 57 256 5 118 51 49 93 234 213 246 104 185 260 94 41 61 22 189 14 180 2 152 70 216 186 9 162 34 3 106 163 15 40 175 6 29 173 219 35 11 269 16 17 92 167 237 39 112 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 11 0.27 12 0.27 13 0.42 14 0.27 16 0.3 17 -0.14 18 0.45 19 -0.14 2 -0.18 20 0.3 21 0.28 22 -0.15 23 -0.15 24 0.06 25 0.57 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.56 30 -0.15 32 0.18 33 -0.15 34 -0.15 35 0.18 4 -0.57 5 -0.57 56 0.15 57 0.15 6 -0.81 61 0.15 62 0.15 65 0.15 66 0.15 68 0.15 69 0.15 7 -0.66 8 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 31 36 37 hydrophobe 6 17 22 23 29 30 34 rings 6 19 26 27 32 33 35 rings 6 3 7 13 16 20 21 rings 6 6 8 9 10 11 12 rings 37 1 0 1 0 0 0 0 1 2