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18268149756034567622 56633871 153 17909281186425244803 57359948 33 17676481778676567277 59682541 52 18338788014316160359 59755656 215 18261956366154667684 6025842 7 18337673151916664124 6058803 2 18198927845360975088 6433294 58 18337396053421885954 6695519 79 17547873192192631953 7970288 3 18194682562404604814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.11 16.03 4.92 1.04 28.59 1.52 -0.04 15.68 -2.65 -8.76 -0.36 -0.17 0.38 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 16 10 8 14 9 3 15 4 13 7 2 5 6 12 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.39 12 0.57 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.62 6 -0.55 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 6 donor 5 3 7 8 9 10 rings 6 13 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 5 9 10 11 14 15 rings 26 1 0 1 0 0 0 0 1 2