53377445 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 66 9 9 8 8 8 8 7 7 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 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 26 27 27 27 28 28 29 30 30 31 31 32 32 33 34 35 36 36 25 26 33 36 34 36 13 22 26 16 25 58 10 11 28 29 12 29 14 15 37 18 38 39 17 40 41 20 21 42 19 45 46 19 43 44 47 48 23 49 50 24 51 52 25 27 53 24 54 55 56 57 28 59 60 61 62 63 30 31 32 33 64 35 65 34 35 66 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 22 7 25 27 53 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 66 -7.4018 -7.8825 5.4772 1.7287 -5.7228 -7.3982 3.4246 3.317 -0.2476 -1.2504 -0.5596 -1.8541 4.3938 4.6187 3.9574 3.4671 4.9392 5.6008 5.1648 3.0465 2.5236 3.9137 1.5266 1.1946 4.3492 2.1093 5.0624 1.1514 -2.2364 -3.5817 -3.9118 -4.5573 -5.2196 -6.1756 -5.8749 -7.0921 5.3601 3.6932 5.0064 3.8878 2.9671 4.5111 5.6892 6.5966 5.8973 4.5636 5.924 4.2381 3.3645 3.4719 2.8952 2.4145 3.1237 1.1521 1.0577 0.5202 0.6896 2.4032 4.7709 5.3391 5.9713 1.4793 1.0418 -3.1877 -4.3129 -6.63 -1.5237 -1.9425 -1.8178 1.9622 -1.5506 0.1881 0.8064 -2.0053 1.4535 0.6555 2.7432 2.8177 1.0996 2.6094 0.4953 -3.3169 0.8353 2.9456 2.3404 -4.4128 -3.5287 -0.0086 -4.4732 -3.9449 -1.3572 1.2865 0.6767 0.9311 1.555 1.2351 -0.0785 2.2476 -0.338 0.654 1.9586 -1.1982 0.6437 3.1586 3.0026 -0.5939 0.8379 -3.4442 4.0333 2.5682 0.3366 0.4456 2.5431 2.8235 -4.23 -5.3723 -4.3495 -2.6453 -0.2024 -5.4905 -3.8349 -3.0842 -4.7009 -1.5642 1.6816 0.1067 0.7712 1.3764 -0.1529 -0.8867 3.274 2.7362 2.0781 -0.0153 -1.2492 0.5514 0.5539 0.5905 -0.528 -0.4227 -1.3199 -0.9271 -1.5086 -1.2241 0.5 0.6179 1.8368 0.1577 2.9552 1.7372 3.0685 -0.8131 1.3357 -1.6443 -0.6884 0.7073 -1.0865 -0.4088 -2.3681 -1.5363 -0.8806 -0.5049 -0.1629 -0.4839 0.1922 0.2129 -0.1206 0.7981 0.2563 0.8145 -0.3299 1.7604 2.1507 0.4634 1.8372 1.4738 2.7632 3.9081 3.8322 3.4023 -1.8444 -0.494 1.9617 1.9725 -2.3734 -0.8401 -1.4465 0.6292 1.3174 -0.3833 -2.6926 -3.2627 -1.766 -2.4806 -1.6319 -0.1669 -0.7479 -0.1031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18338793425717315170 10316853 100 18334861610680135578 11070050 100 18058431227903866512 11443803 9 17605009168792621676 11963148 33 18187083953551385963 1200032 147 16630239325151357784 12342043 65 18198911314358049692 13150687 139 17605586365104610646 1361 2 18260557748339763223 14068700 686 18335134259214372644 14400156 147 17833840370183767966 15183329 4 16515406287548943177 15347590 135 18201995572853774288 15419008 42 17751899351805894815 15475509 35 18340770343138483646 17909252 39 18267866073623482482 19301679 30 18187086127305367433 1979834 28 18408039619634560482 21133410 38 18130493241147390967 21315759 148 18411698773084465585 21779490 81 16702036283425875835 22149856 69 18336841831443416545 23081809 10 15719390616699857933 23559900 14 18044655300142174148 3383291 50 17968383467847128339 3552219 110 13901083081382586854 397830 11 17917427687720590677 404807 78 17968675894536918378 437795 51 18273214184581250222 4435113 14 18042423356453135731 50009960 94 17678157318307255683 5104073 3 18201440221082627289 513532 50 18187926141077181890 653340 110 18125147493091067630 86090 222 18334862709906719346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.95 19.6 5.15 2.18 38.97 6.28 0.98 -0.77 7.75 -6.12 0.57 -3.87 -1.08 4.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1446.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 90 118 127 77 145 199 7 15 245 249 314 338 66 10 89 119 227 327 330 91 177 234 62 197 54 281 156 194 319 86 98 282 51 214 295 162 195 190 79 218 202 68 303 37 16 229 207 292 158 308 251 84 254 41 299 175 97 263 24 115 135 178 144 318 81 241 106 102 322 57 112 221 58 110 104 83 332 219 167 163 268 132 53 108 286 101 243 230 78 46 153 179 21 150 222 345 59 274 75 191 31 170 223 56 4 239 137 136 270 26 96 316 186 80 154 67 290 103 233 69 30 123 244 12 341 231 336 307 40 181 116 94 85 333 342 107 99 17 171 11 211 133 22 93 288 317 120 9 165 309 34 182 265 284 287 129 134 225 220 27 149 312 92 238 335 13 302 111 87 47 240 189 280 49 39 130 18 114 259 50 23 325 297 168 38 35 8 273 248 329 328 337 217 235 203 32 205 159 215 73 126 105 14 139 157 166 289 100 278 266 246 300 42 124 198 344 169 267 147 45 252 121 173 55 210 95 29 340 122 176 213 72 346 206 71 201 161 293 271 226 301 28 232 113 76 196 74 339 261 63 2 304 323 315 146 285 33 131 247 326 6 209 313 142 256 43 208 187 60 188 148 272 321 143 193 36 20 277 5 257 237 320 138 125 216 164 140 255 324 61 275 52 204 88 65 25 44 311 184 262 192 296 242 70 343 260 250 183 283 334 160 180 48 155 19 294 128 269 264 258 253 151 236 3 298 200 224 152 64 279 228 185 212 305 276 291 331 306 172 174 310 141 117 82 109 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.34 10 -0.71 11 -0.42 12 -0.23 13 0.3 16 0.3 2 -0.34 22 0.36 25 0.57 26 0.57 28 0.32 29 0.46 3 -0.57 30 0.05 31 -0.15 32 -0.15 33 0.08 34 0.08 35 -0.15 36 1.24 4 -0.57 5 -0.36 58 0.37 6 -0.36 64 0.15 65 0.15 66 0.15 7 -0.66 8 -0.73 9 0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 10 12 29 cation 5 16 20 21 23 24 rings 5 5 6 33 34 36 rings 5 9 10 11 12 29 rings 6 13 14 15 17 18 19 rings 6 30 31 32 33 34 35 rings 36 1 0 1 0 0 0 0 1 2