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7808743 9 18045221785312784116 7970288 3 9511197234641278216 960060 61 12679178349217133392 9999458 23 18188490173220378014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 11.99 3.88 1.28 11.46 0.98 -0.15 -12.9 0.6 -4.35 -0.46 0.03 0.27 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 24 16 9 6 21 18 22 17 19 28 20 27 26 15 32 33 29 5 2 30 31 4 3 14 13 25 12 11 23 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 0.37 11 -0.04 12 -0.18 13 0.63 14 0.03 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.16 22 -0.15 23 -0.15 24 -0.15 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.28 6 0.37 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 4 acceptor 6 15 18 19 22 23 24 rings 6 4 14 16 17 20 21 rings 8 3 5 6 7 8 9 10 11 rings 24 1 0 1 1 1 0 0 1 1