5591 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 16 8 8 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 29 27 31 8 12 13 22 18 50 30 31 30 31 58 9 13 14 10 32 33 11 34 35 12 15 16 36 37 38 39 40 18 19 17 20 18 21 41 42 43 44 45 46 47 48 49 24 25 26 28 29 28 53 29 54 27 51 52 30 55 56 57 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 8 2 9 13 14 3 1 27 1 26 30 55 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 -4.5147 3.8001 0.4368 4.571 -7.2016 -6.2765 -6.9275 2.7411 2.5994 2.3504 3.2912 3.9438 1.4411 3.1409 3.501 4.8205 5.0316 4.3693 2.8035 5.5418 5.9703 -0.8565 -3.4692 -1.7586 -1.2418 -4.8726 -5.0496 -3.0713 -2.5546 -6.5031 -6.0561 1.8064 3.5366 1.3167 2.4916 1.1849 1.5869 4.1202 3.2454 2.4176 2.8339 3.2674 1.7409 6.6091 5.4084 5.1783 6.595 5.4059 6.685 4.9225 -5.5266 -5.2133 -1.4511 -0.5701 -4.492 -3.7731 -2.8525 -7.8804 -1.7839 1.4788 2.8248 -3.8323 0.096 -3.6813 -1.8615 2.2344 1.9012 0.4153 -0.3946 0.1721 2.0034 3.7104 -1.7483 -0.5977 -1.9402 -2.5166 -2.3944 0.0208 -2.7655 2.3636 1.4331 2.7233 1.5453 0.9334 -0.3995 2.2557 1.0778 -0.6646 -2.6089 2.4881 2.1642 0.1603 0.2046 0.937 2.2679 3.89 3.988 4.3863 -3.4878 -2.0806 -2.129 0.1172 -0.5796 1.0204 -3.4018 -3.3973 -2.1783 -4.3102 1.692 0.8782 3.3627 1.2738 -0.438 2.5378 0.4547 -2.1786 -0.7418 -0.5522 -0.1607 0.7548 1.2932 -1.1975 0.0927 0.0656 1.5596 1.7764 0.9346 -0.1664 -0.7197 -0.0766 1.2309 -0.9365 -0.6261 0.4551 2.3883 -2.0938 -1.4477 -0.2224 -0.3464 0.7695 -1.2756 -0.4131 0.3098 0.7072 -1.3379 0.6317 -0.655 2.0372 2.0708 1.5164 2.8425 -0.6894 -1.7751 0.3829 -1.132 0.3908 2.3499 3.3291 2.404 -1.8682 -3.0006 -2.3508 -0.8102 -2.1414 -2.0298 -0.0128 0.0395 -1.4565 1.5918 -2.084 1.2525 1.4876 -2.1766 0.2392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015D70000002A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.8559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18260547853135878234 10319926 262 17417821595613122017 10622 236 18116141186761886347 10928967 22 18262789666771246227 11315621 136 18407759248654615300 117089 54 18127419938564943734 11763715 3 18261692414602989949 11796584 16 18268430122872747308 11991303 11 17170941567181563005 12107183 9 18269283374620263705 12422481 6 17131835382791043391 13150687 139 17387711607621575756 13383661 66 17701553801087357046 13533116 47 18411141376439316417 13690498 29 18115028494143534781 13692114 37 18050563251819501936 14251740 57 18341045302269997873 14251764 30 18343022159699482286 14289278 72 17559695948815918977 14950920 106 17704355476872969201 15001296 14 18262793111672621131 15019793 15 18268144451929591063 15361156 5 17822867385566281973 15467298 65 17910950572206834927 15475509 35 18055346092855401529 17138139 8 18188496761958257546 17492 89 18411978057358810245 20775438 99 18116144657048229298 20775530 9 18337941312188295265 21599406 157 16732977622757522023 21792938 324 10157769359992192068 23569914 2 13699015010108153494 24893989 43 17985833867497914662 25222932 49 18410851101168990668 2748736 6 9079114436717854783 2838139 119 9727092949046909869 312425 54 18131634513115829249 3472631 163 8646766690404476745 439807 62 18188214204164250951 44062 13 18188761739849897005 474113 269 18058721538335550847 50742298 180 13038909992694648143 5104073 3 17917994949325662881 5372103 7 14997145720901044934 57816373 69 17989200456627637469 60111433 81 13673275609518353380 7970288 3 18194397784650277886 86090 222 17531806982437593577 8863177 126 18342736316756810284 9849439 229 9943514241398432665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.49 18.38 4.65 1.67 22.93 1.01 0.29 17.32 -2.64 -1.3 -0.03 -1.7 0.58 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 42 31 473 130 424 14 358 315 15 335 298 618 72 349 581 8 392 113 554 625 468 109 636 220 329 507 274 7 631 225 609 278 254 476 548 637 3 302 645 185 348 146 34 237 197 599 480 373 151 216 389 99 53 620 614 137 534 2 399 276 154 190 4 427 381 411 283 24 605 126 301 122 461 125 409 341 240 23 139 592 619 390 357 374 429 153 306 228 368 538 337 41 629 307 384 218 202 518 106 129 436 549 234 160 419 370 323 148 242 67 571 17 502 20 123 263 557 100 556 98 432 522 107 233 580 501 537 300 19 210 421 241 608 124 35 201 334 342 176 93 66 155 170 383 364 95 40 191 168 266 200 632 70 574 362 630 555 528 47 111 163 488 141 5 641 380 295 481 188 37 84 211 550 303 172 572 378 523 158 45 333 529 36 567 463 447 598 64 115 46 56 77 250 296 407 347 320 582 104 443 6 135 573 183 157 54 236 499 65 94 57 339 516 249 299 327 52 512 375 169 116 48 500 544 195 286 83 62 50 288 219 132 102 9 178 182 43 12 379 244 51 159 13 318 575 101 11 203 285 505 422 245 131 338 121 578 255 38 346 633 451 10 44 587 134 252 408 105 247 243 491 164 366 459 221 1 120 267 108 63 213 404 439 103 32 192 545 156 401 205 209 365 149 181 39 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.37 10 0.14 11 -0.14 12 0.08 13 0.28 15 -0.14 16 -0.14 17 -0.14 18 0.08 19 0.14 2 -0.36 20 0.14 21 0.14 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.29 28 -0.15 29 -0.15 3 -0.36 30 0.57 31 0.77 4 -0.53 5 -0.57 50 0.45 53 0.15 54 0.15 56 0.15 57 0.15 58 0.37 6 -0.57 7 -0.49 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 5 1 7 27 30 31 rings 6 11 12 15 16 17 18 rings 6 2 8 9 10 11 12 rings 6 22 23 24 25 28 29 rings 31 2 0 2 0 0 0 0 1 27