63382 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 8 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 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 7 4 6 7 6 9 5 10 11 14 15 8 9 16 17 13 21 12 22 13 18 23 24 25 26 27 28 29 19 30 20 31 32 33 34 20 35 36 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.3657 0.0673 -1.767 1.4886 2.1719 -0.4933 -0.7519 -2.2059 -2.6498 2.1665 3.5516 4.2387 3.5462 1.4616 0.3908 -3.1175 -4.0242 5.7137 -4.4838 -4.9376 1.6359 4.0963 4.0695 2.1504 0.7107 0.9751 1.1205 0.924 -0.2061 -2.7843 -4.393 5.9341 6.188 6.1737 -5.1942 -6.0018 -2.0398 0.2757 1.787 0.064 -0.0273 1.555 -0.8732 -0.617 0.7031 -0.0475 -0.2329 -0.3458 -0.253 0.0899 2.7771 -1.6794 0.9516 -0.5655 -1.4182 -0.1036 0.0231 -0.3078 -0.3409 -0.0074 -0.7001 1.0662 2.8091 2.7356 3.6933 -2.712 1.9731 -1.6358 -0.0587 -0.1657 -2.2396 0.1008 0.1798 0.1833 0.073 0.1631 -1.0439 0.1614 0.1815 0.1112 0.035 1.3719 -1.0426 0.1661 1.3733 -2.3534 0.3041 0.0954 -0.0572 0.1679 0.0039 -0.0736 2.3176 -1.9809 2.3217 -3.1998 -2.4565 -2.4444 -0.5091 1.2579 0.2745 0.1507 -0.1133 0.1062 -0.6794 1.0781 -0.0088 -0.1449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F79600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.2539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187364346380317731 11132069 177 18412546492296003289 12119455 92 16917061162003220502 12236239 1 17749108872666835874 13140716 1 18339366387397174721 13288520 33 18410573976598569762 13862211 1 18411133662873062603 14115302 16 17822296828639697171 14289901 80 15626223494445280203 14386348 63 17917714590939442350 15196674 1 18338796818445527721 15375358 24 17846499218803437533 15536298 74 18269833280187839841 15788980 27 17749390360322772009 15848700 24 18272083924549450421 16752209 62 18334009484583043435 16945 1 18411422791655256281 17349148 13 18186522094197313247 17804303 29 18410572920579940561 18186145 218 13334736847157474213 19141452 34 17632295718145416439 19862831 5 17822015315113691430 200 152 16877661249216510644 20028762 73 18057887051327349279 20233049 118 18333449854417652796 20279233 1 17775571935371890471 20344682 1 17704354351375369900 20600515 1 18342748420080645636 21033648 29 17131539579392132347 21267235 1 18409452514084189971 22079108 93 14404889328381110502 22854114 59 16271927112256887166 2297311 6 18342746191540738532 23366157 5 17898850416008156885 23402539 116 18343014488961718822 23557571 272 18202006477986487532 23559900 14 18270967843433757910 26918003 58 16487256581826908995 2748010 2 18193553600617934257 296302 2 15123791790440105775 335352 9 18410853262023012229 34797466 226 18200327614663633196 4340502 62 14979958103327185599 474 4 16951701387864500540 5104073 3 18268999850885208481 59755656 215 18338235955635716054 67856867 119 18115875264389535004 69090 78 17274816973999217295 7364860 26 18055916738578217081 7495541 125 18131067156399445920 77492 1 17676492718063569280 81228 2 18056502576496637921 8272917 22 14476976553187215709 8863177 126 17752781400935032387 9709674 26 18122060077256037611 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.76 9.72 1.83 1.22 1.28 0.83 -0.52 -2.99 0.53 -1.3 0.21 1.31 -0.02 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 869.427 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 0.14 15 0.06 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.24 20 -0.15 21 0.15 22 0.15 23 0.15 3 -0.63 30 0.15 31 0.15 35 0.15 36 0.15 4 0.12 5 -0.14 6 0.45 7 0.54 8 0.09 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 6 2 3 6 7 8 9 rings 6 4 5 10 11 12 13 rings 6 8 9 16 17 19 20 rings 20 0 0 0 0 0 0 0 1 1