33792 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 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 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 3 4 3 5 7 10 8 9 6 18 11 12 9 19 13 14 20 11 21 22 23 24 25 15 26 16 27 17 28 17 29 30 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 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 -0.0275 1.8778 1.306 -0.8256 3.2741 4.1084 1.0148 -2.2415 -0.3597 2.1638 3.5521 5.589 -2.9285 -2.9286 -4.2968 -4.2969 -4.981 3.7105 1.4095 -1.0291 1.7526 4.1828 5.9078 6.112 5.906 -2.4103 -2.4105 -4.8297 -4.8296 -6.0464 -0.7136 0.762 -0.5275 0.3787 0.9192 -0.195 1.8662 0.0962 1.6778 -1.6241 -1.4682 -0.0237 -0.0419 -0.0378 -0.3129 -0.3089 -0.4465 1.9164 2.8797 2.5316 -2.632 -2.3532 0.5196 -0.9859 0.5339 0.0589 0.0663 -0.4202 -0.4129 -0.6577 0.0006 -0.0005 0.0004 -0.0002 -0.0006 0.0002 -0.0012 -0.0004 -0.0011 0.0012 0.0011 -0.0002 -1.2082 1.2078 -1.2077 1.2083 0.0006 -0.0013 -0.0019 -0.0018 0.002 0.0018 0.8955 -0.0089 -0.8877 -2.159 2.1584 -2.148 2.1489 0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000840000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.3276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11287383 113 16805609195913183108 11471102 20 18409166636354355708 11796584 16 16588016884169059018 11806522 49 18411698785799906100 12032990 46 18335143068117722224 12107183 9 16696699055624877147 12236239 1 17775849029835153001 12596602 18 17131831001381400299 12670546 56 17418088828077138377 13140716 1 18195244640673967264 13544653 18 18335986384809102852 13760787 5 18411141363321987668 13862211 1 18410851049861744346 14252887 29 18130514050321208238 14289901 80 15123789604122378183 14386348 63 17967818253680627987 14576447 43 18272357715640102678 15196674 1 18338517426680754404 15375358 24 18040997349325692858 15375462 189 18130787854027256016 15961568 22 15647623392446774764 16945 1 18410574011269654884 17357779 13 18114731681748764133 17834072 33 17346596413122758664 1813 80 18271260347301266764 19433438 38 17675919876557813823 19489759 90 16008745805577031447 200 152 18342735208971758969 20279233 1 17821450153352463075 20645477 70 18336259055113906551 21267235 1 18412271622968671814 21641784 216 18042423373601545500 22094290 60 16298103177279579341 221490 88 18191308393035911395 22646028 1 17989485229923005215 23175994 123 18186524310880505605 23402539 116 18273493455316747188 23402655 69 18411694353230250029 23557571 272 16877656846885588933 23559900 14 17240479174513965290 26918003 58 18187366532043638627 2871803 45 18261110730048604210 34797466 226 16298683732103850854 474 4 17700116983590826128 4990 188 12685093661655263744 5104073 3 18267017259463517344 542803 24 16989127564755204922 573450 72 17060621096954884699 602551 16 15267050497427981751 7495541 125 17313394473172666596 77492 1 17703793647837387717 83771 10 18341892974190241264 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.87 10.58 1.43 0.96 0.04 0.25 0 -2.42 0 -1.09 0 1.26 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 768.864 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.62 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 4 0.31 5 -0.15 6 -0.14 7 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 6 1 2 3 4 7 9 rings 6 2 3 5 6 10 11 rings 6 8 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1