204109 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 16 9 8 8 8 7 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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 18 19 21 21 21 22 22 23 24 24 25 25 26 26 27 8 20 23 18 21 14 20 14 20 36 8 9 28 29 14 30 11 13 11 12 17 31 15 16 15 32 33 18 34 19 35 19 37 22 38 39 23 24 25 26 40 27 41 27 42 43 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 1 7 14 30 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 -5.073 6.0466 3.3397 -7.1426 -7.3238 -7.4382 -4.4468 -5.2067 -2.984 -0.7513 -2.1313 -0.2286 -2.47 -6.6856 -1.1015 1.1515 0.1216 2.0041 1.4901 -6.805 4.1536 5.5802 6.4665 6.0271 7.7999 7.3605 8.2468 -4.8333 -4.6278 -4.8467 -2.5348 -3.1239 -0.7218 1.5697 -0.2593 -8.4513 2.0898 4.1047 3.8055 5.3466 8.4899 7.7085 9.285 1.6086 -0.7547 -0.2925 -1.6203 2.9433 0.6492 -0.9776 -0.1769 -1.0428 -0.1112 -0.0645 -1.1653 -2.0793 -0.4906 -2.1415 -1.2119 0.865 -0.2333 0.8031 1.8521 0.7393 0.6059 -0.1465 1.2361 -0.2689 1.1137 0.3614 -2.0058 -0.5911 -0.3798 0.7363 -2.8462 -2.9603 -2.0159 1.6829 0.5942 1.5939 0.712 1.7251 1.8232 -0.8546 1.6037 0.266 -0.127 1.8227 -0.206 -0.5579 0.1268 -0.2265 0.6068 -0.4475 0.3246 0.5807 0.8369 -0.2058 -0.4489 -0.4199 -0.7132 -0.4617 1.0884 0.0503 0.8242 -0.055 0.3493 -0.066 0.7046 -1.2273 0.3135 -1.6182 -0.8477 0.6429 1.6195 -1.4625 1.4537 -0.8559 -1.3208 -1.0648 1.6968 -0.1995 1.2609 1.4463 0.0113 -1.8385 0.9136 -2.5228 -1.1522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00031D4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040722454961644185 10299344 5 18113334219617723570 106641 1 13334740141560920389 10670039 82 18410287004982014413 11135926 11 15770062726936052263 11181472 205 18187932720993543516 11315181 36 17275109469624593699 11456790 92 14634860977709142036 11719270 70 18202281382090906294 12082328 90 18409448098747033567 12236239 1 18259987115470544938 13914758 101 18408886226524162306 14251752 14 18410574002658354956 14251757 52 18187928426158336996 14251764 18 18186799188344084367 14294032 229 18266466408017295528 14849402 71 15936987339053129940 14933364 13 17095240341610422342 15183329 4 18410858767596137616 15198563 99 17059787619623111336 15276724 80 17748823008202453140 15301273 46 13551184476949744484 15419008 47 17275379898214828512 15419008 91 17417511588662308184 15461852 350 18342740758317821975 15604295 49 18337951324760532068 15716309 27 12103850059403693973 15849732 13 16845573136252541436 15927050 60 18411978087419086103 16989713 51 17845365726091645175 195137 175 18040721372176393220 19611394 137 17969796366089824411 20165401 70 11671520950151659844 20281389 69 18260543441909370516 21792961 116 18271816725833353618 21859007 373 18201705246128879264 22224240 67 14490470906465510185 23559900 14 16916215714659999570 23576562 1 18196932390854266421 2838139 119 18411416237545861533 3004659 81 18342177813044216688 3009799 131 17561081410306433602 3092352 35 18040152928717356946 335352 9 18272368706487390348 4073 2 17676212398275410682 44555599 121 18041287629402774100 5758199 1 15430034370325655776 59521270 166 18410575063921511428 59682541 35 11819278879825062308 5969126 39 14261356829928219811 59755656 215 17988931063605258278 59755656 520 18040708208334181331 6328613 192 18260269689094110069 9953998 17 12396298154498164845 9980921 7 18041275462931699269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.63 26.06 1.95 1.1 12.16 0.34 0.03 9.93 -5.06 -3.95 -0.31 1.64 0.06 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.93 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 465 359 601 167 221 181 38 154 272 462 243 241 295 103 82 22 46 271 133 257 2 429 213 387 411 360 130 212 48 469 262 542 558 63 123 352 30 358 576 258 437 341 345 172 426 273 535 227 15 110 569 477 361 228 20 377 67 450 320 3 339 152 137 439 425 232 147 560 420 505 151 306 230 353 335 66 224 139 5 337 423 19 85 23 191 69 300 259 525 515 237 7 125 350 6 51 331 260 70 248 457 473 75 108 185 94 239 180 522 111 88 308 195 565 98 484 234 93 301 432 553 8 307 604 174 303 13 447 100 581 419 78 188 282 529 261 236 17 163 187 56 254 62 59 65 107 567 583 96 4 9 68 309 18 72 413 122 263 219 204 267 79 90 121 197 41 76 99 14 77 35 92 269 81 545 89 175 42 145 40 330 39 157 44 317 37 29 36 292 416 25 165 229 521 153 10 105 104 415 86 201 12 217 141 118 136 594 50 233 73 203 323 34 95 549 453 374 57 161 26 21 28 84 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.37 11 -0.15 13 -0.15 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 0.77 21 0.42 22 -0.14 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.49 7 0.14 8 0.29 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 6 8 14 20 rings 6 10 12 16 17 18 19 rings 6 22 23 24 25 26 27 rings 6 9 10 11 12 13 15 rings 27 1 0 1 0 0 0 0 1 3