43190369 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 17 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 12 13 13 13 14 14 15 16 15 10 5 7 21 9 10 22 6 10 17 9 11 8 18 19 12 13 20 14 15 23 24 25 26 27 28 29 16 30 16 31 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 5 3 6 10 17 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 -4.0158 1.4966 1.3454 -0.755 0.368 -1.0519 2.64 3.7178 -1.6632 0.4916 -1.7607 3.8969 5.0638 -2.9786 -3.0958 -3.6991 0.4873 2.5431 2.9928 3.3867 1.035 -0.9773 -1.2883 4.1799 4.6834 2.9813 5.4586 5.8025 4.9575 -3.4409 -4.7383 -2.6632 2.4607 -0.4456 2.1794 0.2873 -0.0235 -0.4769 -1.1848 1.1263 1.7749 -1.2061 -0.4543 -1.2705 1.1492 -1.2102 -0.0428 0.1692 -1.0067 0.5341 -2.2101 -1.4089 3.1132 -2.1007 0.5929 -0.9293 -0.4756 -0.2734 -1.8017 -1.8111 2.0502 -0.0563 0.1173 0.4378 -0.0927 -0.1709 0.6955 0.3251 0.5763 -0.2627 -0.1713 0.3239 0.4268 -1.5963 0.4618 -0.5883 0.0107 -0.4929 1.7792 1.5328 0.808 -0.4738 -0.2221 -0.495 0.8199 -1.4423 -2.1931 -2.196 0.684 -0.1475 1.408 -0.9744 -0.8136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0293086100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.1 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18410866438433978724 11127187 94 18335417941967030583 11543360 7 16298391287543133122 12032990 46 18411418444684116115 12892183 10 11887659676767113270 13296908 3 18413102883486288594 13740256 8 18411420652181515058 14115302 16 18114187410280655877 14790565 3 17834961862931957537 14911166 2 18336535020169510613 15536298 74 18341327902517831089 16945 1 18263911177680214209 17804303 29 18411138043733916529 17870717 6 18269285564515053206 200 152 17967535636585663706 20281475 54 18410579495605048059 20374829 77 18410006641642009171 20645477 70 18195516224478684303 20671657 53 18411703205226444600 20871998 22 18265613380546055777 20871999 31 18334297560792671207 21079973 296 18341888576602607738 21501502 16 18338521949239392001 21728266 224 18187911847378840194 221490 88 18264490752887542466 22182313 1 18191850418172254789 22213442 358 18412824694238615536 23382010 3 17167869707068997674 23402539 116 18334851676515459190 23403322 49 18410854330726336474 23557571 272 18058449790805208148 23559900 14 18267576923914740522 2748010 2 18264474247803061849 4416823 128 18338517546866154619 5104073 3 18341891913317372456 5493415 88 18412541033002329552 5902787 121 18410285917700686730 67856867 119 18186521021425907468 7097593 13 12175345734749941564 7364860 26 18198339761226606584 81228 2 17984153564964940568 84936 182 11026610152097990279 8809292 202 18334857229654881051 9709674 26 18191582171578797419 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.31 8.57 2.42 0.92 6.17 0.33 -0.23 -6.13 -1.33 -1.42 0.2 0.66 -0.05 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 653.047 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 13 15 14 6 7 12 3 8 9 2 5 16 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.57 11 -0.15 14 -0.15 15 0.18 16 -0.15 2 -0.57 21 0.36 22 0.37 23 0.15 3 -0.9 30 0.15 31 0.15 4 -0.55 5 0.47 6 -0.14 7 0.27 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 3 8 12 13 hydrophobe 5 4 5 6 9 10 rings 6 6 9 11 14 15 16 rings 16 1 0 1 0 0 0 0 1 3