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12788726 201 18192160492909200838 13140716 1 18339078305990414664 13540713 4 17988368075129448590 13540713 5 18187374263665507052 14068700 675 18263634242257660274 14178342 30 18408318866093599742 14790565 3 18194136121994376133 14866123 147 18336260163189251386 15042514 8 18410009940113433026 15420108 30 18047746001842605539 15629462 23 18271225180721288951 15927050 60 18194399987731799642 16728300 4 16521868967482966138 16992752 21 18265901435813948070 18365409 1 18339636742750924997 19301679 30 18411702123138409430 20642791 13 18408879642698747282 21033648 29 17979334393037905480 21304303 172 18410569621597190418 2132832 1 18188768482710863030 21344244 78 18122046870237260618 25147074 1 18113626715960421244 5028188 123 18409735050809275494 5104073 3 18265874944756340834 58807428 26 17977102366540929112 6058803 2 18187661231742268308 79837 15 18338804390662489123 9658208 31 18197507212186834262 9896288 288 18411973651186887418 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.12 11.88 7.43 1.33 15.14 1.09 -0.2 -7.41 4.38 -17.09 1.26 1.31 -0.09 -2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.279 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 16 28 29 7 33 24 18 11 8 19 35 27 34 26 15 23 32 30 21 36 17 10 20 9 13 25 5 4 12 2 14 31 6 22 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 -0.19 17 0.57 18 0.16 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 49 0.15 5 -0.51 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 12 14 15 21 rings 6 15 21 24 27 28 29 rings 6 6 8 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 1