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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.7832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17702931540115669681 10290309 65 18050852121885695532 10319688 45 18409164450005350005 10815517 723 18408885170294783582 10974685 15 18266192651322533206 12522641 33 18192138306136870133 13761468 95 18335408063157719607 14068700 675 17986672769848493927 14117953 113 18410008845513912871 14279260 333 17967526900796861858 14294032 229 18335984186962253668 14725015 67 18055914544704802279 15021287 119 17603586370006001926 15297060 5 17988649588238690667 15439362 3 17545030512068705868 19311894 1 18121775290602111590 19958102 18 18342178834814163686 20771845 165 18047473313920862669 21796203 349 17827954971917333027 22019808 20 17755552990000241845 23191077 185 18260540118649156208 354706 35 18121194529871832551 469060 322 18337125552545416251 50677037 204 18122054570960407324 5080951 261 18201421585440458790 56638632 33 17983578799709364769 70634741 139 18341331214712738400 7226269 152 18131354158572337530 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 778.65 15.87 7.18 2.02 45.15 0.21 -1.05 1.06 -0.53 -10.3 4.7 -2.35 -1.7 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1655.296 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 436 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 53 24 175 246 154 285 231 288 83 115 179 193 147 228 242 42 40 254 243 149 292 51 21 188 272 250 249 96 52 9 226 170 102 255 35 220 142 67 191 275 252 99 75 37 103 280 123 145 158 290 248 180 206 199 19 244 195 128 263 152 237 278 283 89 221 274 289 135 49 118 32 10 104 116 196 217 281 121 79 262 260 39 258 204 205 29 77 173 82 155 131 72 113 159 271 241 122 85 208 17 125 183 176 97 209 229 62 233 185 133 137 279 187 197 151 232 64 273 2 270 268 100 189 90 91 164 256 47 87 192 15 184 245 156 186 240 76 138 251 74 282 225 148 13 4 194 26 202 65 162 95 276 238 259 266 11 236 178 124 264 261 132 38 48 171 167 144 130 34 214 286 110 181 210 73 71 257 216 23 163 172 234 218 46 94 139 55 112 265 168 7 36 222 57 105 18 50 106 134 41 200 267 169 223 111 166 140 153 109 33 117 120 143 213 108 66 198 277 114 6 174 146 165 8 16 239 126 22 12 68 86 70 44 14 56 227 150 230 219 127 291 157 25 247 235 98 78 269 136 211 203 28 80 59 69 160 88 177 119 224 20 27 284 43 101 253 212 45 3 93 107 31 63 60 141 54 129 92 161 182 84 81 287 207 201 61 58 190 30 215 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 1.33 10 -0.42 11 0.42 13 0.11 14 0.57 16 0.3 17 0.5 18 0.48 2 -0.65 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 3 -0.65 30 0.44 31 -0.04 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.57 40 -0.01 5 -0.28 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 75 0.15 8 -0.23 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 19 20 hydrophobe 5 5 31 37 38 40 rings 5 8 9 10 22 25 rings 6 21 23 24 26 27 28 rings 6 29 32 33 34 35 36 rings 7 1 6 7 11 13 14 16 rings 40 1 0 1 0 0 0 0 1 2