5311271 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 27 27 27 26 11 42 15 25 18 27 9 10 12 7 8 11 28 9 29 30 10 31 32 33 34 35 36 13 37 14 38 39 15 16 17 40 41 18 19 43 21 22 20 20 44 45 23 46 24 47 26 48 26 49 50 51 52 53 54 55 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 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 2 13 6 37 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8.953 -3.3007 -4.3042 -5.8936 1.4831 -1.3477 -0.4862 -0.7698 0.9892 0.7152 -2.8011 2.9066 -3.6754 3.4635 -4.384 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-0.2731 0.3075 2.5639 3.4336 1.8817 1.4563 -2.108 1.9082 -1.6459 -1.8108 -2.2562 -3.3634 -1.8707 -1.7561 -0.3609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510B2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114186319891667419 10533779 1 18043801001526275885 10835480 77 17988923427427823232 11089746 13 17918275372609456522 11315181 36 17346600785468096321 11477941 20 15697995228160630265 12082328 90 16487259863271308397 12422481 6 17821733823094177862 12988421 55 17023179380397391987 13690498 29 16343126052555069311 13782708 43 10881664846482477312 14123256 34 8790882986876780704 14856354 85 15936701448723626171 14950920 106 15864649365355377405 15021287 119 17313670455149898428 15064981 113 16557337121088520605 15183329 4 18343017796798673786 15461852 350 16988847228731077932 15513586 35 16662641971112528597 15716309 27 12179847216631244066 16993427 108 15577279984745140881 17093844 174 18410856594295050890 17780758 139 13407070401624060871 18643901 69 12535336897447068785 18927931 339 10303817588087755339 20281389 69 18409171004256857754 20505436 4 17774448171013697327 21033648 144 18341333310335395983 21033648 29 17822864065577173919 21033650 10 15051459246035211091 21150785 3 16487254374113186820 21196832 93 11887371639265529676 21279426 13 18201449064704833726 21307412 95 12318583539061375901 21756936 100 17988373611241670035 22288116 15 16272204214941268077 2303208 19 11963380852592464306 23198884 109 17561084708931182647 23559900 14 17917993910464998154 2748736 6 18411416237403404156 2838139 119 18410290328574239828 3663271 9 14418137335636764212 392239 28 15068633677431489213 4015057 19 16916784162424741386 4169191 19 18129946814392002128 437795 171 17466782676262673621 445580 167 10447921790159754754 484985 159 10735875063663995989 5104073 3 17386007221977891363 5385378 56 18261958458183646698 543368 44 18131072619566002947 636775 72 18412259554169332936 636775 8 10231752319186382368 7226269 152 18342463642411059416 9953998 17 12396293751513056599 999808 66 8070026670805968168 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 525.78 22.2 2.54 1.62 39.12 0.14 0 -14.45 1.47 -3.76 0.23 -2.82 -0.4 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 49 21 31 18 4 48 34 51 6 28 11 39 40 38 42 23 24 32 37 27 52 46 20 5 30 35 43 36 29 14 44 16 45 47 13 2 22 50 41 8 7 10 33 19 25 17 9 12 3 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.27 11 0.42 12 0.27 13 -0.14 14 0.14 15 0.08 16 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.19 27 0.28 3 -0.36 4 -0.36 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 15 16 18 19 20 rings 6 17 21 22 23 24 26 rings 6 5 6 7 8 9 10 rings 27 1 1 0 0 0 0 0 1 1