24789209 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 22 22 22 23 24 24 24 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 7 7 23 25 9 10 15 18 23 54 16 25 61 62 11 36 37 12 38 39 13 40 41 14 42 43 14 44 45 46 47 16 19 20 18 20 21 22 48 21 49 50 51 25 52 53 24 26 55 56 27 29 28 30 31 33 32 57 34 58 32 59 60 35 63 35 64 65 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 18 6 17 22 48 3 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 3.7893 4.5934 -1.8883 -2.5578 4.8858 -1.2335 3.8619 -1.5466 6.0073 5.0687 7.0661 6.3505 8.0971 7.5736 3.5952 3.0872 1.0187 -0.3588 2.8151 1.7989 1.5269 -0.3721 -1.9265 -2.7545 -1.6108 -3.9779 -5.1299 -6.2473 -3.9282 -5.1976 -6.1796 -5.027 -7.3993 -6.3504 -7.4493 6.4554 5.6264 5.0269 4.2271 7.6094 6.605 6.5341 6.2031 8.9441 8.4987 8.379 7.3498 -0.782 3.1998 1.4046 0.9326 -0.2789 0.4861 -1.2681 -2.0917 -3.0427 -3.0387 -4.37 -7.0263 -4.9875 -2.3038 -0.7524 -8.27 -6.39 -8.3463 -0.5394 1.4486 -0.6568 3.4002 -0.5296 0.8417 0.4681 5.2198 0.3589 -1.9633 -0.2828 -2.2998 -1.0989 -2.4253 0.0097 0.4995 1.0749 1.6443 0.0524 1.0322 0.585 3.1184 -0.2496 -0.9024 3.8923 -1.6084 -0.9085 -1.6309 -3.0004 0.4924 -3.0319 -3.7108 -0.9313 1.1711 0.4606 0.7288 1.2427 -2.4992 -2.3396 0.5281 -0.8856 -1.5811 -3.2762 -1.3093 -0.5025 -2.9053 -3.096 1.611 -0.3262 1.4099 0.6099 3.1902 3.6473 1.054 -1.6132 -0.1791 -3.5477 1.0965 -3.6075 -4.7944 5.8588 5.6071 -1.4661 2.2549 0.9897 2.705 2.2355 -1.0917 -0.8517 -0.5075 0.5542 1.9632 0.1219 -0.8189 -0.2724 -1.7152 0.4894 -0.9433 -0.4123 -0.4334 0.7697 -0.3381 -0.288 -1.589 0.8173 -1.5413 0.1747 0.0665 1.1566 -0.2456 0.6349 0.2406 -0.2416 0.5552 0.3142 -0.3156 0.0806 -0.6361 -0.0817 -0.5559 0.1107 -1.3483 -1.2282 0.3245 -2.2174 -2.5066 1.2968 0.9687 -1.6081 -0.1147 0.1575 -1.251 -1.3009 -2.5326 1.7583 -2.4507 1.2659 -0.2625 1.5473 1.6684 1.9289 0.856 0.6744 -0.6834 0.0177 -0.097 0.6214 -1.0099 -0.0206 -0.8643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A40D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.4149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11297750 10 18342731923106572040 12047536 79 17560786707400326914 12539745 222 18130510713658880288 12645989 146 18340484573822432631 12788726 201 18187083919270399081 12977781 61 17699019383122718398 13636023 51 17845085350003361568 13673619 4 17988931072158113536 13782708 43 17917715690804647414 13811026 1 18412541045818757050 14068700 675 18334580148408706356 14118638 360 15140951829818252846 14294032 229 17970347006293507077 14340393 91 18335141973075713204 14849402 71 10663806486556922602 15131766 46 16484695931158062912 15183329 4 16588299514486839535 15328829 1 17385734560089721676 15352257 5 18410013234533243086 15361156 5 18187655720808207231 15775530 1 17483417226200801757 16087824 20 18265055739901264925 16126227 98 9439395826558661238 16992752 21 18338248115426109596 16993089 31 16915682297719084846 18608769 82 18413107234520222622 21033648 29 17489302027829785459 21424621 283 8646499508978193502 23559900 14 18195804292635869553 24893992 56 18260827121644233409 255183 313 17980225014499272913 3004659 81 17967532406184486822 4258327 124 10951469553552674986 437815 12 18342178890638013101 439807 62 18410294675682776734 49967989 163 17967829274329800691 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 22.75 4.25 1.45 9.15 3.39 0.6 -17.84 -4.58 -4.82 0.07 2.39 0.11 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1452.492 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 75 250 76 176 138 305 162 299 40 185 95 61 12 105 293 84 98 212 65 274 87 281 145 116 272 298 121 39 172 167 253 144 269 257 228 263 297 166 223 110 139 115 137 118 290 112 88 225 11 277 179 46 209 244 267 28 156 73 175 235 136 214 229 271 251 218 241 248 114 258 238 90 264 159 221 256 249 14 32 111 148 215 187 153 224 151 261 295 60 103 201 50 160 123 57 310 306 194 21 102 184 275 245 47 27 180 154 291 191 128 132 71 78 198 246 230 122 125 186 158 134 69 170 131 64 242 147 130 190 86 262 182 113 279 240 195 309 204 226 301 77 237 216 207 66 178 62 285 210 254 133 206 220 129 231 6 119 150 100 135 15 259 126 91 165 44 63 177 174 80 93 9 17 232 13 239 273 278 41 127 208 296 203 97 7 67 276 155 255 303 81 171 120 268 108 101 68 234 280 200 202 141 74 56 199 142 106 282 49 140 124 192 54 266 42 217 233 10 287 89 222 292 79 260 205 146 38 31 149 227 169 104 94 96 3 70 286 211 307 252 36 270 247 161 236 168 85 59 152 302 37 51 92 5 181 55 189 157 33 45 188 289 20 22 311 304 16 284 219 8 243 213 19 4 288 25 72 163 23 265 283 34 107 29 193 196 58 183 173 143 164 43 48 83 300 99 18 294 82 308 35 109 24 26 197 117 52 2 30 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.52 10 0.37 15 0.1 16 0.13 17 -0.14 18 0.44 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.06 23 0.57 24 0.2 25 0.57 26 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 49 0.15 5 -0.84 50 0.15 51 0.15 54 0.37 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 65 0.15 7 0.91 8 -0.8 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 6 15 16 17 19 20 21 rings 6 26 27 28 29 31 32 rings 6 27 28 30 33 34 35 rings 7 5 9 10 11 12 13 14 rings 35 1 0 1 0 0 0 0 1 4