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59682541 52 15285350717642928872 6327066 14 8934991556329399292 636775 8 18267874896161606950 6898599 12 10881693420620979473 9849439 229 9799688191011865756 9962374 69 18268423719302966037 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 654.28 31.92 4.39 1.73 26.09 2.14 -1.41 -47.39 3.31 -4.53 1.39 -2.4 -0.53 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 13 7 38 26 35 19 34 24 31 17 30 15 32 27 33 21 4 23 18 9 28 25 12 36 22 20 11 16 37 14 29 6 8 10 1 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.24 10 -0.8 11 0.37 12 0.37 13 0.37 14 0.37 15 0.1 16 0.64 17 -0.15 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.77 23 0.08 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.57 30 -0.15 31 0.28 32 0.34 33 0.28 34 0.57 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 59 0.37 6 -0.57 60 0.37 7 -0.84 8 -0.79 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 1 9 16 19 22 rings 6 15 17 18 20 21 23 rings 6 25 26 27 28 29 30 rings 6 7 8 11 12 13 14 rings 34 0 0 0 1 1 0 0 1 2