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7970288 3 18410572924464496959 9709674 26 17902510720919993915 9981440 41 17471859099756461529 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.58 11.51 5.26 0.99 8.13 6.31 0.08 -15.97 -1.01 -4.57 0.33 1.16 -0.36 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 12 29 20 17 27 7 18 1 14 11 31 22 8 13 10 19 5 16 26 4 24 21 15 30 6 23 3 9 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.62 10 0.31 11 -0.15 12 -0.15 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 0.41 18 0.4 19 -0.15 2 -0.63 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.85 40 0.15 5 -0.62 8 -0.15 9 0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 2 4 17 cation 6 1 6 7 8 9 10 rings 6 3 13 16 19 20 21 rings 6 5 18 22 23 24 25 rings 6 6 7 11 12 14 15 rings 25 0 0 0 0 0 0 0 1 3