225109 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 16 7 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 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 10 17 4 6 20 4 5 8 7 9 11 10 18 19 12 21 13 22 12 23 15 14 24 25 14 26 27 16 28 17 29 30 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 3.469 0.726 -1.6985 -0.613 -3.0164 1.8461 -0.8239 -1.5049 -3.2103 3.152 -4.102 -2.1201 -2.595 -3.8912 4.1552 5.2347 4.9925 1.824 1.833 0.9021 -0.0147 -0.5218 -4.2147 -5.1237 -2.2847 -2.4324 -4.7395 4.1357 6.1426 5.6374 0.7994 -0.204 0.226 -0.664 -0.287 -1.0868 -2.04 1.6138 -1.6748 -0.3379 0.6028 -2.5445 2.4832 1.9787 -0.4531 0.4244 1.164 -1.7729 -1.6938 0.7878 -2.7624 2.0714 -2.0913 0.2306 -3.6157 3.5547 2.6562 -1.1238 0.5092 1.9009 1.2019 -0.0363 -0.0355 0.0105 0.0146 0.0091 0.1048 -0.1301 0.1089 -0.0207 -0.0316 0.1536 -0.1746 -0.1253 -0.9337 -0.6261 0.5105 -0.8474 0.9242 -0.1193 0.1416 -0.1716 0.1485 0.0054 0.2264 -0.2475 -0.16 -1.783 -1.209 0.968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00036F5500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18408039615234215077 10319926 262 18340188770781938890 10411042 1 17905329881487008299 10493431 412 18268157470349543929 10498660 4 18410290285709190040 10608611 8 18342736325689571322 10646746 165 18411699885701865516 10680689 15 18409738390932874066 11405975 8 18336826399457084306 11595378 159 17676758804072537072 12107183 9 17829034421837414922 12173636 292 18409725123704862063 12236239 1 17458343052470935538 12390115 104 18127988425010374785 12403259 415 18059575836688133176 12403814 3 17312818264982250589 12500047 106 18411980252281881094 12596602 18 16877667889315318792 12788726 201 17027430302672598442 13897977 58 18333735727467384820 14508225 48 18125145294299641711 14790565 3 18125164823236991625 15042514 8 18264215879988222435 15196674 1 18410573963966797482 15961568 22 18118962744707018644 1741750 31 18339641144301157698 17834072 32 18338237050883771445 18186145 218 17989207018989629490 200 152 15698001821003688522 20510252 161 18341614802407274555 20645477 56 18410578366023367823 20645477 70 16988572269161694358 21033648 29 17846206791918773672 21065198 57 18412262852888124366 21065201 7 18411136957260574410 22182937 141 18272095963274593049 22224240 67 18339655447687050537 2297311 6 18339655536894958558 23227448 37 18411698828570569084 23402539 116 18340481257659377999 23557571 272 18342466970889192958 23559900 14 18343022147621825342 3268164 11 18411409644085084974 3545911 37 18411985741339496340 4028521 119 18343301440090413832 4214541 1 18410575076621731558 441001 317 18410854382576829624 474 4 17385731309268359596 5104073 3 18336265656694724162 5281201 14 18131360730420335604 573450 72 18188196668082047474 633830 44 17983855580128396613 77779 3 18411139147630403278 7808743 9 18407760348361623168 9709674 26 18342744013639353094 9981440 41 18334011679269712451 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.72 10.44 2.44 0.81 11.21 0.11 -0.07 -3.67 0.52 -2.99 -0.06 0.75 -0.08 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 753.171 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 17 13 3 15 9 16 4 8 7 2 10 14 12 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.11 2 -0.87 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 4 0.1 6 0.55 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 2 cation 1 2 donor 5 1 10 15 16 17 rings 6 3 4 5 7 9 12 rings 6 3 5 8 11 13 14 rings 17 0 0 0 0 0 0 0 1 1