2532198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 25 26 27 29 16 22 15 28 29 7 8 9 6 28 29 10 13 11 14 12 30 31 11 15 32 17 18 33 34 35 36 37 38 16 39 40 19 41 20 42 21 43 21 44 45 23 24 26 46 27 47 26 27 28 48 49 50 1 1 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.7063 -0.6092 7.2911 -3.7545 8.0867 9.142 -2.9225 -3.0938 -5.122 -1.7422 -1.8206 -6.0882 -3.3612 -3.7319 -0.5707 0.7029 -6.6195 -6.4351 -7.5147 -7.3304 -7.8701 3.003 3.3663 3.9685 5.6607 4.6952 5.2975 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7 1.7.2 Szybki openeye.com 2012.11.26 70.6198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186800274939201059 10162869 55 12901551273511050106 10299344 5 17917990576911103359 10369192 42 18131631171225175701 10577160 183 10951774041090784237 106641 1 16660365896001130522 10674148 151 14405182859536918230 11181472 205 15697733531872008634 11315181 36 18412542103678105933 11408170 108 12396569702835400872 11719270 70 10737283533574682648 11724838 91 17385443237079671806 12202916 173 8430317944031544016 12643181 29 10807931570215744869 13560911 23 13840260368779319764 13560911 43 17968087626020623992 13885169 127 10159704589918005139 13914758 101 10952053342560510459 14117953 113 11312059850510681528 14251764 18 18411976962400034458 14849402 71 18411983602119573497 14856354 85 16773789321501226637 14933364 13 18413106147772151262 15131766 46 12389501033455231306 15183329 4 16845288323990997282 15347591 1 17971466308501750307 15461852 350 13406794423841557226 1577012 14 18130780153230372830 18335252 98 18260551121311012995 18608769 82 18335139825422922635 19611394 137 18041007292523071729 20105231 36 18411989052343362191 20721686 146 17416978223535839257 21095123 145 17313108574406307219 21365058 27 17775567537900984103 21792961 116 18273217478826817818 21795232 338 18200593734663196971 22224240 67 14634867553076646760 249057 25 11458708253284976918 249057 3 12463567387285050091 2747138 104 18040444269560785857 28498 318 11312059846626994816 3004659 81 11527943461356503574 3418910 222 18187657889714841404 34797466 226 18059859459269700942 3711267 37 18342185457285007880 4073 2 18259703415590622674 4098825 35 18343863295191275430 4258327 124 16588608490302670830 4339292 15 15864074330234547331 44280117 145 17630316674124138606 5104073 3 18118677726170357043 5381727 24 17167858669863013994 5758199 1 18334575737218869362 59521270 166 12319467575271099040 59682541 35 17967537895442861337 6126387 218 9295292728836836014 6394761 36 12463572871995145400 6691757 9 14490484053545708305 9663363 56 17240483620812451251 9953998 17 17967819341140641401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 28.91 2.1 1.13 31.61 0.42 0.08 7.12 6.31 -0.8 -0.29 -2.33 -0.02 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 141 202 138 217 81 120 249 90 259 117 64 253 49 251 101 176 183 256 145 195 240 167 179 71 216 76 72 185 80 213 129 26 42 130 106 65 194 116 166 73 9 131 172 160 260 102 45 32 228 255 127 252 196 87 111 35 226 153 62 218 170 236 60 267 19 229 165 169 159 178 214 41 157 235 265 248 243 78 264 237 219 245 171 186 59 79 34 188 22 104 175 199 13 14 119 124 262 201 47 163 156 137 113 36 208 154 244 132 258 147 140 155 272 89 266 86 15 234 187 135 25 63 23 261 108 211 43 121 139 168 225 222 110 242 109 44 2 174 52 151 40 107 88 246 177 46 250 181 98 271 203 103 180 17 10 53 91 204 4 136 210 200 55 239 24 56 96 48 70 257 148 212 67 143 95 146 7 85 254 31 51 241 221 158 27 150 122 273 21 61 134 69 84 11 115 20 233 207 37 164 162 173 142 12 133 38 97 66 152 247 238 268 105 198 5 94 184 149 3 123 190 74 30 28 209 83 232 269 54 189 99 82 77 125 161 144 205 6 93 39 182 58 29 126 57 224 92 263 8 230 75 193 192 231 33 18 191 215 100 227 197 223 112 128 68 270 118 50 16 206 220 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 -0.09 11 -0.15 12 -0.14 13 0.18 14 0.18 15 0.6 16 0.34 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.05 26 -0.15 27 -0.15 28 0.43 29 0.33 3 -0.28 32 0.15 4 0.05 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 6 -0.34 7 -0.33 8 -0.33 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 3 5 6 28 29 rings 5 4 7 8 10 11 rings 6 12 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 2