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18058731442593509568 11828532 37 17704071794530806176 12089408 11 18261394417197378922 12758862 56 17988635307677627163 13248334 5 17840577416438518113 13811026 1 17775563126277843947 14068700 675 18341897389559546904 15064986 266 18113907061376615705 15183329 4 17894344484176485282 15419008 91 17845069853471759785 21779490 71 17460316788077142212 21781051 124 17989494043470723278 21792965 169 18268731509939613452 23522609 53 18197807503051915408 4516262 110 18044386152798126868 4625314 4 18409169887423001012 5470011 282 18187646967564735486 5937810 71 14418402249499748263 9831232 110 18130231454537739310 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.25 34.11 4.88 1.91 4.21 5.77 -0.42 -10.72 10.83 3.42 1.62 -3.21 1.16 -5.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1817.411 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 482.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 19 12 17 1 14 23 21 20 9 8 3 22 18 11 24 27 5 25 13 10 2 7 6 16 26 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.14 10 0.3 11 0.1 16 0.35 17 0.37 19 -0.14 2 -0.04 20 -0.15 21 0.14 22 0.14 23 -0.14 24 -0.14 25 -0.15 26 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 0.2 5 0.28 6 0.32 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.04 72 0.15 73 0.15 74 0.15 75 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 cation 1 41 hydrophobe 1 42 hydrophobe 3 4 12 13 hydrophobe 3 5 14 15 hydrophobe 5 2 4 6 8 10 rings 5 3 5 7 9 11 rings 6 18 21 22 23 24 33 rings 6 8 10 25 29 35 37 rings 6 9 11 26 30 36 38 rings 42 1 0 1 3 3 0 0 1 1