20923741 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 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 16 16 18 18 19 19 19 20 20 21 21 22 24 25 25 26 26 27 27 27 28 29 30 30 30 23 28 22 30 15 17 9 12 13 15 16 33 17 18 34 10 14 13 38 39 15 31 32 14 17 20 21 22 25 23 24 27 23 35 24 36 26 37 28 40 29 41 42 43 44 29 45 46 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 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 44 45 46 47 48 9.3062 -7.4265 -5.5699 2.4617 -2.9268 0.5428 4.2194 -3.7935 -0.0025 -1.2732 -0.0018 1.9498 -0.3331 -1.4917 2.8781 5.3605 -2.7603 -5.1339 7.6413 6.6218 5.2396 -5.9856 7.7621 6.3801 -5.5595 -7.302 8.838 -6.876 -7.7472 -5.0181 2.0782 2.1927 4.3915 -3.5522 6.7139 4.2996 6.2678 -0.68 0.933 -4.9465 -7.9866 9.5038 9.3855 8.5595 -8.7757 -5.7734 -4.1492 -4.6967 -0.3792 -2.9014 2.465 0.3171 -1.86 0.0654 -0.0999 0.296 1.2802 1.1523 -2.1724 -0.111 -0.8756 -0.1619 0.0655 -0.0156 -0.6597 0.1233 0.1534 -0.2132 0.2665 1.2133 -0.1288 0.351 -1.1466 1.0282 0.2519 -1.3317 -0.2442 3.2724 -1.1053 0.634 -0.3083 1.2509 -0.4333 0.432 0.5716 -2.8619 -2.5306 -2.0336 1.8706 1.0529 -0.6963 0.4795 -0.3735 3.4791 2.7852 4.221 0.6744 -1.328 0.1748 -0.528 0.1094 1.4372 0.9798 0.3157 1.5204 1.1545 0.8695 1.7853 1.0243 0.8473 0.598 0.1814 0.4136 -0.1122 -1.416 0.7434 -1.1793 -0.17 -0.0553 -1.9778 -0.4643 -0.5924 -2.3059 -0.8864 -0.9506 -0.8628 2.2238 2.5519 1.9612 0.574 1.805 -1.6868 -3.0362 0.5603 1.0352 -0.4316 -0.6442 -1.968 -2.3209 -3.3409 -1.2776 -1.6277 -1.3164 -0.4242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F455D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12757146883216108504 10391435 84 16271916147854695126 106641 1 10879988069432254874 10670039 82 18334288761069521269 11135609 127 18187648077022214484 11135926 11 15841555163201549533 11607047 141 13046209612812510484 11973863 73 13686029674060454047 12082328 90 18412822473851436647 13540713 4 18053377987719895618 13540713 5 18052821342789033818 13668630 136 17346599685597707311 13673619 4 15626225706363896896 13685833 64 15913330203951804530 13914758 101 18261396620499452576 14068700 675 18410012139269421588 14294032 229 18190461558550667656 14856354 85 18335701681003903703 150020 25 17775566433856381212 15064981 194 16807320079340829750 15183329 4 18186239532651782068 15198563 99 17846220999196939881 15276724 80 17022615360680616564 15289351 153 14563074919924354260 15419008 91 17631993300502320552 15461852 350 18412265055868756911 15510794 2 17131828798616967527 15510800 12 16199886045469535902 15690457 1 13973963199189030484 1577012 14 18040994012484270033 1818759 1 14836133169404891964 18335252 114 16950278529697282118 18603816 31 14189282795214522629 20105231 36 18272089453075304367 2026 5 16702304559688433231 21033648 29 14780117519200026348 21150785 3 18333448746400623083 22224240 67 12685092592097819353 23522609 53 18042971978026444673 23576562 1 18043817695493169740 2838139 119 17312825965463324204 3092352 35 17530963587972954595 3711267 37 15791743992508289134 4169191 19 16950280689522460743 44880568 143 17988933240938094832 5104073 3 10809882095247904572 5219985 9 12607403295286966618 58902169 19 17822010951907369990 5911458 16 17603872173903837620 5969126 39 15769776814583275024 6201320 82 17314508120176807333 636775 8 17775010123563853247 9689198 14 13695588867017904340 9962374 69 14907882895596708392 999808 66 16343704348436843725 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.63 31.14 2.03 1.67 27.46 0.48 -0.4 -1.67 -16.23 -6.8 -0.51 2.75 -0.01 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1215.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 65 113 74 39 308 191 234 274 66 283 134 269 319 100 184 268 106 131 116 320 138 290 304 321 122 144 141 132 327 10 310 81 229 63 337 90 267 303 332 129 293 218 276 287 155 278 178 256 216 149 210 29 120 150 246 288 76 182 53 223 270 298 180 217 316 55 72 45 277 105 207 185 42 189 195 235 88 336 302 266 69 219 99 186 286 9 18 335 79 115 147 220 329 159 333 54 264 142 194 284 188 204 275 156 289 172 133 341 202 98 57 163 230 19 2 338 128 143 206 339 49 252 82 292 301 205 50 47 187 11 119 196 171 137 248 311 317 169 243 23 281 340 151 328 86 173 222 162 93 203 305 306 224 300 242 121 87 175 165 309 200 41 244 73 28 213 324 103 160 43 140 25 249 238 225 259 272 146 192 84 263 262 260 291 179 280 130 59 322 193 154 181 295 190 168 199 221 80 36 157 97 323 33 253 108 67 31 279 247 255 71 285 16 101 83 26 102 24 114 167 250 211 68 271 136 325 48 261 334 170 174 124 257 94 258 158 166 231 208 13 273 282 135 265 56 215 183 239 152 312 237 240 12 15 40 127 27 91 241 89 198 214 22 37 107 20 3 197 299 95 314 117 313 318 8 236 60 145 228 58 35 104 51 126 17 5 61 64 14 110 307 232 331 118 38 209 201 32 233 4 30 46 92 315 112 326 153 148 109 254 245 96 161 44 139 227 34 123 125 296 226 85 176 6 75 52 297 7 294 77 21 111 70 164 177 78 62 251 330 212 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.12 19 -0.14 2 -0.18 20 -0.15 21 -0.15 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.18 29 -0.15 3 -0.36 30 0.28 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 45 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 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 10 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 19 20 21 23 24 rings 6 18 22 25 26 28 29 rings 30 0 0 0 0 0 0 0 1 14