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-1.9312 -1.5471 0.2276 -0.6202 -1.2302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097FD5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.0788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411420579399302918 10190206 1 18337377306923100869 10677351 14 18411429414679280852 12373685 5 18410002213778705562 13150687 139 18196089942341917045 14118638 360 18342458175139256910 14340393 91 18058433452944806197 14856354 85 15266513970277375895 15064986 266 18333456451624732107 15347591 1 18411139117333867934 1577012 14 18408042931782683728 19301676 85 18197783198200368323 19315958 150 18338241461746586681 24771293 8 17968660527666283476 4073 2 18334018306720202314 4403749 210 18271242824256327938 44880568 143 18409452496666703742 4567818 161 18187083996622710541 4625314 4 18412265004882874716 4874694 18 18342171116836572930 57527295 17 18339910594171734691 6086070 43 17561075925586049272 99344 41 18411135814598508126 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 840.48 29.43 6.15 1.56 29.43 0.82 -0.02 22.04 -5.79 -9.03 -1.03 -2.66 -1.57 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1791.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 474.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 11 19 27 12 3 5 9 20 24 7 14 4 17 16 21 8 23 18 13 25 2 6 26 10 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 -0.24 25 0.08 26 -0.15 27 -0.15 29 0.71 3 -0.36 30 -0.15 31 -0.14 32 0.32 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 0.14 4 -0.57 40 0.66 41 0.28 42 0.28 43 0.28 5 -0.36 59 0.37 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 79 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 40 anion 5 11 24 26 28 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 25 27 33 34 38 rings 6 26 28 31 35 36 37 rings 43 0 0 0 0 0 0 0 1 3