644901 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 33 6 12 23 7 14 5 6 8 7 10 20 21 9 11 22 11 13 24 25 15 16 14 26 27 17 28 18 29 19 30 19 31 32 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 4.6669 -1.5249 3.8954 0.7574 1.6648 -0.6688 3.0007 1.1665 3.3825 1.2798 2.4807 -2.8988 2.1995 3.4835 -3.5482 -3.6734 -4.9285 -5.0538 -5.6812 -0.7577 -1.0047 0.4749 -1.1109 0.2689 2.7935 1.9185 4.245 -3.0024 -3.2001 -5.4177 -5.6402 -6.7559 4.7577 1.5701 0.3295 -1.0633 0.6841 -0.3637 0.4319 -0.0834 2.0092 1.2506 -1.7064 2.2925 0.1428 -2.7182 -2.3462 0.0404 0.0512 -0.1478 -0.1369 -0.2364 -0.4451 1.2706 2.8293 0.3849 -2.01 3.3292 -3.7619 -3.0936 0.1035 0.1265 -0.2253 -0.206 -0.3828 2.5378 -0.5512 -0.2836 -0.3261 0.4908 0.259 0.8684 -0.0972 0.3719 -0.2091 0.3719 0.0214 -0.2129 0.1366 -0.2065 1.03 -1.3828 1.1009 -1.3117 -0.0699 1.5188 1.4949 0.5447 -1.2082 0.6244 -0.0706 0.2154 -0.4034 1.9674 -2.3592 2.0675 -2.2233 -0.0148 -0.5829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D72500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16298656197442757581 10693767 8 18130515145944441230 11471102 20 18410012147800398368 11552529 35 18057049232146127883 12107183 9 17767134103326646585 12236239 1 17704077295635105145 12553582 1 18270956847711065183 12730499 353 18335145348629299104 13009979 54 17558556807313900258 13167823 11 18130786772381319015 13533116 47 18343300379961420667 13675066 3 12463567392149566977 13760787 5 18343864403276721271 13836976 161 18335142041989933892 13862211 1 18338516319017594202 13955234 65 18412259562536773528 14251717 144 18411416202695376234 14386348 63 17748830713584284347 14576447 43 18201996659453605860 14767858 380 18265354841212242854 14863182 85 18272087176446705974 15375358 24 17676485064563612857 15375462 189 18059856151559372289 15537594 2 18059576927504370271 15961568 22 16443633501034260780 17818456 19 17272021856728107273 17844677 252 18408890603507586005 1813 80 17986682475841587126 18186145 218 17603869962201031553 19078846 21 17131836439194976225 200 152 18272651242817070769 20281475 54 18202274815021937831 20612939 158 18410857654861737877 20645477 70 18408039598059731091 20715895 44 11388291144166343127 21054139 6 18127961116996162839 221357 26 18335132056354669869 221490 88 18263646173591600348 22289505 5 18262227837809531509 2255824 54 18271805765245463136 22646028 1 17846494829594774163 235170 7 17749101176127841319 23557571 272 17167580479924413229 23559900 14 18040718073377402000 23596394 208 18041273288427149323 2838139 119 15721108161426115518 2871803 45 18334294236424524544 3060560 45 18410012178255611708 312423 11 18271816674705059713 3323516 105 18259707783060146499 33824 294 18408885144371732370 341906 21 15357687574997070239 34797466 226 16805619070248887607 4072396 5 18334562569671890920 42630746 31 18413106173948110994 4409770 3 11035842575290628537 46194498 28 17821731675748037269 5281201 14 18186519878252580365 543358 83 18340489954567076089 573450 72 16917066647129956171 59682541 52 18194656234934608471 633830 44 18187639172931952169 7164475 11 18199472073598847432 8272917 22 18412549803346543031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.18 11.33 2.26 1.03 12.86 0.61 -0.08 0.77 -1.85 -4.16 0.04 1.28 -0.02 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 827.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 18 19 3 20 21 14 15 16 4 6 7 9 5 11 8 13 17 1 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.14 6 0.51 7 0.31 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 6 12 15 16 17 18 19 rings 6 3 5 7 10 13 14 rings 6 4 5 7 8 9 11 rings 19 0 0 0 0 0 0 0 1 3