4108329 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 8 8 8 8 8 7 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 13 18 13 14 21 24 25 9 14 28 12 14 29 25 45 46 10 11 26 12 13 27 15 16 17 19 30 20 31 32 33 22 23 34 21 35 21 36 37 38 39 40 41 42 25 43 44 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 6 10 11 26 3 1 10 9 12 13 27 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 0.823 2.5867 4.2417 -3.9542 -6.3619 2.3279 4.3897 -6.5209 1.7055 2.3255 0.1907 3.8299 1.9534 3.6876 -0.4513 -0.5574 4.6139 0.7091 -1.8447 -1.9509 -2.5945 -0.6102 1.9005 -4.5491 -5.8901 1.9842 2.0036 1.7991 5.4019 0.1093 -0.0675 4.1879 5.6961 0.6973 -2.307 -2.5297 -0.7456 -1.4485 -0.6637 1.7829 2.8436 2.0112 -3.9431 -4.6977 -6.1077 -7.4314 -1.8086 -1.3065 2.5457 1.1516 0.0765 1.9043 0.8828 -0.8732 1.2367 -0.1495 1.2143 -0.0574 -1.1427 1.8217 1.0748 1.3325 -0.8466 -3.148 1.0535 1.311 1.1715 -3.7427 -3.9612 0.3929 -0.1337 1.8715 -0.5514 2.6087 0.8776 0.9749 1.4389 -1.592 -0.7698 -3.1209 0.9679 1.4025 -4.7614 -3.1274 -3.7605 -5.0179 -3.6227 -3.8843 -0.4829 1.0366 -1.0306 -1.2888 0.0785 -1.3264 -1.6709 0.3146 0.8301 -0.5841 -0.0966 -1.26 0.5545 0.7754 0.4903 0.7452 -0.2923 -0.8408 -0.7393 1.6606 1.4951 -0.4128 -0.7985 1.6013 0.3716 0.0555 0.0699 -0.7372 -0.2836 1.4089 1.7462 -1.0904 -0.1924 -1.6646 2.6248 2.1588 1.4631 -1.5096 -1.7776 2.5162 -0.3201 -0.2893 1.1495 -0.1916 -0.369 1.1575 -1.0042 -1.6112 -2.1737 -1.0934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EB02900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.794 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410568475125349735 104564 63 17979363289255508542 10759866 29 18115310119607195466 12236239 1 18202284688809438176 12592029 89 18409729530172456952 12596602 18 16630521860911085811 12788726 201 17980480380248042510 13150687 139 18265067984615298924 13583140 156 17458071482010615384 13836976 161 18407758144758167540 14178342 30 17980756048207143880 14787075 74 18060412543155852289 14863182 85 18131630054607641774 15537594 2 17989204859301509679 17138139 8 17915444198782389615 17909252 39 16773250482914132070 17980427 23 13624386778651256268 18681886 176 18410006629363918568 19319366 153 18342728624724247359 20028762 73 18201714003651870958 20645477 70 18259985942090041369 21054139 6 18343297080761821111 21197605 99 18337675334150824035 21315763 178 18059850654623751369 21344244 181 17631471053980181334 21421861 104 17914632561837862243 21623969 137 18335995237644269619 21857420 4 13354938878996456885 21860390 5 16226339221260010924 22224240 67 18200580471771785320 22956985 138 17903344919190577458 23419403 2 14351992073124272508 235170 7 17968367971393718229 23559900 14 18052528881665754745 238 59 18263374602572513419 3060560 45 18334586720130545428 33824 294 18411417267631163307 4340502 62 18343017804665999521 463206 1 18201148953907262743 465052 167 17968093097275248178 484989 97 18267032819719080018 6913067 236 18187635878280709557 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.2 11.32 3.57 1.35 18.25 4.76 0.13 -1.55 -1.35 -2.84 -0.54 -0.36 -0.55 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.457 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 42 37 236 137 364 109 13 162 505 380 128 175 530 473 312 49 250 523 11 244 59 202 92 354 198 367 355 501 258 84 66 411 266 443 220 194 116 122 81 166 385 494 15 376 44 463 40 212 278 273 48 517 493 452 29 57 281 469 396 101 75 78 20 5 348 14 160 515 293 70 511 186 301 3 39 45 148 28 124 418 26 105 270 179 55 72 19 185 497 118 21 254 23 85 117 351 337 30 24 357 231 158 350 233 448 6 100 134 316 412 88 2 17 91 18 31 47 68 207 38 4 96 330 218 50 32 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.43 10 0.2 11 -0.14 12 -0.03 13 0.66 14 0.69 15 -0.15 16 -0.15 17 -0.3 18 0.28 19 -0.15 2 -0.57 20 -0.15 21 0.08 24 0.34 25 0.57 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 35 0.15 36 0.15 4 -0.36 45 0.37 46 0.37 5 -0.57 6 -0.73 7 -0.54 8 -0.8 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 18 22 23 hydrophobe 6 11 15 16 19 20 21 rings 6 6 7 9 10 12 14 rings 25 2 0 2 0 0 0 0 1 6