3000241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 9 10 8 6 9 13 7 9 7 10 8 10 15 7 8 11 12 14 16 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 2 7 8 11 3 1 7 3 4 6 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.7346 0.5894 2.2607 0.6342 -1.5658 -0.0626 0.9757 -1.4368 1.8824 -0.5426 -0.1262 1.1501 0.1991 2.5409 -2.4709 -0.8294 -1.3543 -1.5028 -0.0619 1.7156 0.9793 -0.6935 0.444 -0.2965 -1.1206 1.8908 -1.2682 0.629 -2.3634 -1.7586 1.2651 2.8463 0.1447 -0.4375 0.1194 0.0852 -0.3806 0.5627 0.724 0.0994 -0.533 -0.3843 1.4952 1.7905 -0.8023 -1.1391 -0.7429 -0.8497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DC7B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.3298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 17834111944590330794 12897270 3 18338800013653185278 16945 1 18122064200023682396 21040471 1 17759797044432200168 23552423 10 18115595824789264346 241688 4 18409451358157504905 2748010 2 18411694391800462045 29004967 10 18273215283233223258 5084963 1 18272089456330353195 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 189.72 2.98 1.93 0.76 1.27 0.67 -0.04 -1.31 0.02 0.01 0.32 -0.06 -0.04 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 391.551 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.38 10 0.45 13 0.4 14 0.06 15 0.37 16 0.06 2 -0.82 3 -0.7 4 -0.7 5 -0.49 6 0.43 7 0.49 8 0.38 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 5 donor 3 2 3 9 cation 3 4 5 10 cation 5 2 3 6 7 9 rings 6 4 5 6 7 8 10 rings 10 2 0 2 0 0 0 0 1 6