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18131634483299146389 397830 11 12319182892893178957 406291 66 18411700959133161486 474113 269 18272082825918732807 4756326 101 15576136484379414916 5718773 13 18411136922330883622 59682541 52 15719664420495218680 6898599 12 11386376962825272561 7970288 3 18411982459937003166 9555976 147 17274278140656376921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.3 25.05 5.35 1.6 21.67 0.34 -0.65 -35.28 1.07 -6.8 0.96 -0.63 -0.93 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1351.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 55 71 62 33 43 58 6 23 44 36 49 42 51 24 46 63 57 50 26 61 30 54 17 52 37 53 66 41 48 7 68 67 34 31 14 47 60 45 40 56 38 35 32 29 39 20 19 28 59 70 65 21 18 12 25 27 69 5 10 15 13 64 16 9 11 1 22 4 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 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 0.19 18 -0.15 19 0.12 2 -0.19 20 -0.15 21 -0.15 22 0.77 23 -0.15 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 0.34 32 0.28 33 0.57 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 55 0.37 56 0.37 6 -0.57 7 -0.84 8 -0.79 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 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 33 0 0 0 1 1 0 0 1 2