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18342730819188765358 14068700 675 18343585118712771944 14117953 113 18267593407218871164 14725015 67 18411128131028713576 15001296 14 18260826046715519232 16112460 7 18410296956014959844 20028762 73 18273218565110620070 20511986 3 17989205915516058129 20764821 26 18267038325613530160 24893992 56 18408323307400747303 27425 322 16446711154592858973 354706 35 17911247431508161389 392239 28 18338521824721945348 463206 1 18341344352258672064 6371009 1 18342174518376786133 66674814 147 18412547638957709249 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 823.02 14.33 6.72 1.99 6.25 1.64 0.05 -4.76 0.26 -3.18 -0.97 0.63 -0.53 -3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1682.951 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 471.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 7 4 6 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.47 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.12 29 0.14 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 0.62 35 0.3 36 -0.15 37 -0.12 38 0.78 39 -0.15 4 -0.56 40 0.28 41 -0.29 42 0.14 43 -0.3 5 -0.57 55 0.15 59 0.4 6 -0.57 68 0.15 69 0.4 7 -0.57 70 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.15 88 0.15 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 28 30 31 rings 43 6 6 0 3 3 0 0 1 78