44668 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 7 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 7 8 31 12 13 33 4 5 6 18 7 19 20 8 21 22 9 23 24 25 26 27 28 10 29 30 11 12 13 14 32 15 16 34 17 35 17 36 37 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 1 2 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 31 32 33 34 35 36 37 5.1906 -3.0601 2.6732 2.8899 3.5932 1.2109 4.3704 5.046 0.2996 -1.1402 -2.0662 -1.7592 -3.276 -2.0108 -4.4376 -3.165 -4.3586 2.9496 2.5077 2.3537 3.5246 3.2684 0.9027 1.0957 4.7258 4.4928 5.659 5.4323 0.6115 0.3727 6.169 -1.4057 -3.7611 -1.0882 -5.3674 -3.128 -5.243 -0.9703 1.8891 0.5284 -0.8106 0.6218 0.7072 -1.0424 0.3326 0.7257 0.9235 -0.1004 2.1324 0.5341 -1.5076 -0.1711 -2.2262 -1.5661 1.3372 -1.6353 -0.8422 1.6213 -0.0924 -0.0945 1.6477 -0.3129 -2.0346 0.3408 1.1251 1.5271 -0.2085 -1.1158 3.1451 2.6007 -2.0381 0.3418 -3.3117 -2.144 -0.1792 0.0115 0.0145 0.7307 -1.2095 -0.3837 1.032 -0.8321 0.8435 0.474 0.1888 0.3624 -0.1015 0.1446 -0.4352 -0.188 -0.4729 0.7051 0.1152 1.6843 -1.655 -1.9775 -1.0674 -0.9382 1.7704 1.4802 -1.7401 -0.1794 1.5256 1.4095 0.0681 0.4968 -0.1426 0.3624 -0.6573 -0.2242 -0.7288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000AE7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.2533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411983554843011646 11046707 91 18343584061891775931 11315181 36 18412547609114360760 11458722 379 18409165519599899659 11552529 35 13038317338319503428 12107183 9 17686333175423059536 12236239 1 18040998427378295161 12707595 3 17703790353328550592 12757275 245 18411982468400388883 13167823 11 18334296457318300914 13288520 33 18343022189806418837 13862211 1 18342171220301345159 14252887 29 15913334576634667780 14386348 63 17275109426854034798 14576447 43 18333449872214791362 15880784 105 15984814978027560639 16752209 62 18411691089166089179 17804303 29 18272650177575419537 17834072 33 18334015004027436492 17870717 6 18272100374115984439 18186145 218 15357700799074975032 18681886 176 18412544332539318170 18915474 69 18334859441652475254 19862831 5 17676200294925019009 200 152 18260267464353421256 20281475 54 18334852771710663466 20300324 65 18410015437603084657 20374829 77 18272086132473928951 20432913 95 15770061626875758692 20645477 70 15502367890717211088 20871999 31 18408038516018135773 21054139 6 18260828233260379090 21267235 1 18410017667187041931 21728266 224 18339068324808367266 22646028 1 18334294258263331904 22646028 28 18335419067185307778 2297311 6 18202293510455460260 23175994 123 16773795909332225377 23402539 116 18341326726176814037 23402655 69 17895195472275223972 23403322 49 18342458170670021319 23557571 272 17845945034530731125 23559900 14 18341602763303136208 3004659 81 18260826003713137166 3082319 5 18113902671392628544 4214541 1 18410292484610963876 4921388 177 16153996849674029787 5104073 3 18272933846879622512 559249 180 18263075522572186242 573450 72 18337104575513516904 58051976 100 18335137596345198517 633830 44 16370728080457310936 67856867 119 18261951972672240124 7062679 117 18411141350869316556 76465 3 17987506186561194775 9709674 26 18343308028570499486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.89 11.16 1.96 0.94 8.44 0.08 0.02 3.71 2.04 -1.98 -0.12 0.78 0 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 725.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 7 19 38 5 29 18 35 9 39 36 24 6 17 37 32 21 27 25 13 15 4 30 16 26 8 10 22 2 14 20 3 23 34 12 33 11 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.9 10 -0.18 12 -0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 0.03 31 0.36 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 7 0.27 8 0.27 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 2 10 11 12 13 rings 6 1 3 4 5 7 8 rings 6 11 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1