16415735 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 15 8 8 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 19 20 20 21 22 22 23 24 24 24 25 25 25 4 5 7 10 11 13 14 24 36 37 19 25 18 12 18 29 11 15 16 14 17 18 26 27 22 20 28 21 30 19 31 23 21 32 33 23 34 35 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 3.3318 2.0884 -3.3607 1.8839 2.9128 -4.6787 4.1474 -0.2424 -1.3573 4.0314 3.3407 -2.6865 1.0253 -3.6709 5.3016 3.896 -3.025 -0.2526 -4.348 5.8691 5.1662 -4.9937 -5.3324 -2.9966 -6.0498 1.1924 0.9109 5.8584 -1.1822 3.3621 -2.3187 6.8583 5.6089 -5.7655 -6.3782 1.3325 2.5361 -3.8379 -2.1278 -2.737 -6.3817 -6.1319 -6.6916 1.9202 -0.1893 -2.87 1.5567 2.6302 2.4287 2.8136 0.9625 -1.0315 0.3652 -0.5171 -0.6317 -1.0494 -1.5569 0.0222 -1.7363 0.7077 -0.2422 1.1219 -1.2001 -2.0793 -1.1425 0.1968 -3.2624 2.783 -1.5153 -1.8261 0.6986 -2.0225 -2.4259 1.4803 -1.467 -3.0301 -1.8587 0.4498 2.2804 3.5355 -3.1194 -2.6962 -4.3244 2.6122 3.8586 2.2809 0.6813 -1.0686 0.3976 1.3125 -0.714 -0.3678 1.5687 -0.8766 -0.3 0.2133 -0.6061 -0.1422 -0.7143 0.2053 0.6767 -0.9709 -0.3348 -0.6421 -0.1802 0.3163 -0.5075 0.36 0.1672 1.7192 -0.1933 0.2652 -1.4782 1.3184 -0.1482 -1.6182 -0.6037 0.6766 -0.7896 0.6297 0.3034 1.6792 -0.6892 2.4047 2.0696 1.7018 0.8365 -0.3812 -0.9251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA7BF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18408037424732296594 11045977 3 18412544292813870502 11089746 13 18342167830933416685 11370993 144 18411415103057070335 11405975 8 18409169925993401330 11545043 162 18334579053044222691 11796584 16 18334016060605748226 12553582 1 15285352950888642758 12616971 3 17632574967869748653 13402501 40 18270960146372692125 13583140 156 18129945692671742783 14223995 32 18048308955975859093 14251764 38 18335986483683307265 14341114 176 18411985758387503168 14420673 8 18334577893524839610 15348495 7 18411701006060738442 15537594 2 13623534566797841048 17844677 252 18410581707634576635 17868525 174 18341608175473255208 1813 80 16805317829389556460 19489759 90 18410575072416766455 21033648 29 18130493189211202314 21065198 57 18410576214266124518 21065199 12 18339924938549703994 21279426 13 18269556048385252733 21315763 129 18413387640002597279 21315764 268 18412259575633022253 21792934 111 18335709360689713369 21859007 373 17969210145561046941 22122407 14 17275113838086245801 23559900 14 18412543180480605214 2838139 119 18201431416853338189 3383291 50 17895762915239938539 351380 3 15863788400395574598 4015057 19 18201143443326974509 4073 2 18260551155987229978 4144715 1 18410302422975246634 4214541 1 18409168796780837095 5104073 3 18340492252258463939 5364581 5 18194677292326343088 5924683 9 18341893060691604375 9995097 60 18342737403399308550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.27 15.54 3.33 1.11 1.7 0.31 -0.29 1.87 -1.4 1.87 -1.04 -0.6 -0.1 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 228 223 79 165 287 137 9 304 245 29 210 224 199 75 182 76 118 33 195 115 109 148 249 91 225 235 145 185 2 184 7 175 116 77 283 152 106 306 192 27 253 134 239 265 132 45 123 126 108 187 297 80 202 156 216 40 63 273 35 226 163 286 64 256 47 42 135 53 236 62 208 19 276 282 169 171 293 153 201 92 24 206 259 291 255 300 203 16 127 141 161 213 128 196 298 130 142 138 261 84 296 215 59 242 21 288 159 181 95 43 114 111 188 252 200 146 155 112 180 50 124 257 107 254 234 289 227 270 271 292 158 303 37 57 191 54 52 198 197 105 220 299 125 90 290 246 162 58 233 97 23 104 15 183 168 67 258 38 121 136 30 166 222 85 74 274 26 88 219 247 69 280 272 190 71 295 119 262 240 20 101 61 110 164 149 204 266 167 36 244 172 281 193 12 17 170 44 232 154 133 174 189 102 28 243 73 264 160 212 305 122 8 186 251 248 94 260 284 120 217 140 150 117 147 86 139 129 230 6 176 41 66 151 82 49 209 10 103 218 144 89 194 32 285 98 268 294 263 205 231 301 72 173 22 83 238 131 11 143 5 4 250 14 229 277 100 207 279 81 177 157 70 96 3 178 78 221 34 87 93 241 211 113 39 18 237 55 214 51 25 275 179 68 267 31 278 46 65 60 269 56 13 99 302 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.38 10 -0.14 11 0.08 12 0.12 13 0.34 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 37 0.5 4 -0.77 5 -0.77 6 -0.36 7 -0.7 8 -0.57 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 4 5 7 anion 6 10 11 15 16 20 21 rings 6 12 14 17 19 22 23 rings 25 0 0 0 0 0 0 0 1 2