49792185 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 8 10 12 25 12 16 33 10 15 25 46 47 8 9 29 30 12 31 10 11 13 14 17 18 15 32 34 20 35 36 19 37 21 38 22 25 23 24 22 39 40 26 41 27 42 28 43 28 44 45 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 1 7 12 31 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 0.7222 -1.6755 0.4122 -2.2163 2.3527 -0.8179 0.7366 -0.0068 1.6471 1.616 2.5022 -1.3752 2.5901 3.288 3.1786 -3.5939 1.4609 3.8045 1.5461 -3.7344 3.8895 2.7603 -3.6757 -3.9237 0.3693 -3.8065 -4.0544 -3.9958 1.3172 0.0756 -0.1122 3.976 -1.8627 3.7771 -4.0097 -4.1554 0.5457 4.6954 4.8347 2.852 -3.5311 -3.9687 -3.7607 -4.2009 -4.0964 -1.6516 -0.9478 -3.6293 -3.1769 4.9285 -1.7369 -3.429 3.1419 -1.3159 -2.6569 -1.5474 -2.8718 -0.6879 -2.5608 0.7112 -1.2074 -2.565 -1.4944 1.5253 1.2475 2.8755 -0.3124 2.5978 3.4119 -0.4894 0.9628 3.7251 0.6088 2.061 1.884 -1.194 -0.4569 -3.0407 -0.5861 -1.2761 -3.0013 -2.3929 -1.3326 1.0702 0.6293 3.0151 4.4607 -1.4772 1.1141 0.4711 3.0541 2.7395 3.7168 2.1736 -0.6073 0.2418 -0.4014 -1.5057 1.1116 0.3421 -1.3793 -1.3864 -0.2405 0.137 0.4163 -0.7773 0.0655 1.4438 1.7483 -1.143 0.155 -0.3629 -0.184 -0.2281 -0.7019 -0.6126 1.1544 -0.7604 -0.0906 2.0044 0.0894 1.4719 -2.3001 -1.2488 -2.4084 2.0095 -2.3392 2.5418 -0.6718 -2.0702 0.5158 -0.4455 -1.0368 -0.8824 1.5833 -1.8356 3.0807 -0.3251 2.1334 0.4132 0.6047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C4B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18055381075401146270 10708813 3 18341331197000437653 1100329 8 18337666546731696896 11434127 23 16589715796853743521 114674 6 15385276133961292164 12156800 1 15018875587969903561 12422481 6 18196628745683498994 12539773 59 17560802177983419461 12553582 1 18123479280215916245 12633257 1 18264767671262706451 12788726 201 17114377603116006312 12978246 48 18268430311993336825 13122387 1 18341334396877615133 13583140 156 18113620062861524379 13965767 371 17843113706258395419 14117953 113 17981321192904853109 14279260 333 17764597912565660996 14466204 15 18193827366012362776 14725015 67 15526310499357512017 14790565 3 18263646337281139764 15003188 8 18054775196827198161 15276724 80 18197772195212457830 15297060 5 17346055414546643146 15475509 8 18342747278611206470 16120349 306 18270679882487205521 17093844 170 17619338810619041249 19311894 1 18198636603875416294 20739085 24 18267572525684236690 20764821 26 17907017275115592685 21796203 349 17977980936793380912 21864079 5 18341898510688124071 22113638 7 18341319003709376269 22749437 52 17988073392763928707 238918 7 16974191506920176095 3052486 1 17545327376108299742 35225 105 16597897391971859151 437795 70 18056508199320771292 474 4 18342174415335117519 50150288 127 15754361945568176537 5048184 11 18342463672634033625 5081480 168 17413635762987448423 513202 73 17544183884211280586 57091435 65 18337118877670216364 5895379 119 18057601178113014648 5951187 136 13827604827283415723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 8.06 6.04 1.49 5.82 2.57 -0.4 2.44 -1.87 -3.3 0.62 0.6 -0.76 -2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 292 245 259 54 253 277 332 269 236 131 349 287 156 333 182 134 214 347 233 289 346 160 179 178 223 101 320 336 120 126 345 231 30 164 367 219 255 189 316 108 177 330 232 157 288 196 162 208 241 184 56 342 155 321 203 322 114 181 227 239 278 7 61 343 281 344 99 119 103 254 247 188 249 328 246 244 334 238 282 154 348 183 176 121 304 237 165 325 192 58 368 310 17 158 339 147 258 140 318 235 263 130 90 303 142 341 210 185 274 286 230 314 10 172 324 92 102 141 300 19 252 299 143 174 69 24 212 242 13 315 308 352 115 270 366 137 369 33 354 206 250 73 175 161 222 27 296 351 319 53 190 151 209 110 298 276 47 21 168 65 335 331 211 306 309 153 144 338 293 361 89 279 186 167 88 312 84 364 297 234 116 323 111 216 93 220 125 152 195 135 173 295 96 107 358 218 14 97 229 36 104 118 313 86 355 136 267 51 207 240 124 264 79 251 327 266 257 62 139 44 18 317 329 248 64 78 34 365 337 359 3 193 261 66 76 226 353 5 305 243 224 201 357 60 284 360 94 20 83 40 291 98 200 55 285 256 326 350 145 4 85 87 71 52 148 112 15 159 46 180 191 171 198 127 228 166 129 362 268 138 204 117 283 57 302 280 122 105 35 290 217 356 301 43 49 128 8 197 9 272 205 169 275 271 215 29 113 48 187 225 6 170 45 260 307 39 150 63 262 81 265 133 22 132 194 340 149 32 199 363 59 294 146 95 38 273 41 2 50 80 77 213 42 221 72 74 106 26 109 75 70 123 202 16 67 163 28 91 311 37 12 100 25 11 68 31 82 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.39 12 0.57 14 -0.15 15 0.16 16 0.44 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 3 -0.57 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.62 6 -0.8 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 1 7 8 9 10 rings 6 13 17 18 19 21 22 rings 6 20 23 24 26 27 28 rings 6 5 9 10 11 14 15 rings 28 1 0 1 0 0 0 0 1 4