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10165383 225 18408323277393537249 10290309 65 18335985260087698007 10906281 52 18272100365647732595 11135926 11 18272088271114961158 11505856 67 17559422204786507016 12156800 1 16331662295727605925 12788726 201 18342453703793082314 13726171 33 17895752869010856029 13782708 43 13696131982954719544 13911987 19 18340759357065659007 14068700 675 18341048614128133324 14294032 229 18198923430366326616 14840074 17 18412273838744333915 14856354 85 18343022233020005495 14932701 244 15502366825106451061 15183329 4 18343016705165025366 15274700 242 18263082111384153169 15276724 80 18410857672305916404 15328829 1 18114758087587326044 18603816 31 15697996306413277284 19958102 18 18270684156390692990 21304303 64 17240770648000461708 21792964 463 17313403205548562476 21796203 349 18122941787024776481 21814621 53 16877937183611452938 23559900 14 17703505609981902904 25147074 1 18261957350271384242 2818148 4 17754187689133239151 350125 39 18411980269894416568 469060 322 17241057496086851645 504579 68 18114195120918025254 6009941 240 17095239186295868107 7226269 152 18412541003037720251 7237137 82 18409166627938663668 77296 10 17532085004049516248 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 710.18 15.34 3.73 2.03 18.21 0.43 -0.24 -1.49 -0.72 -3.07 0.18 -0.9 0.49 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1522.67 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 67 105 43 102 16 72 38 74 69 61 66 83 103 94 78 62 7 39 70 85 108 97 65 55 50 88 76 60 100 19 46 107 42 99 51 44 36 91 52 29 35 37 58 71 87 18 98 104 28 5 31 24 54 22 80 11 73 34 30 86 49 68 6 23 48 47 8 93 79 75 84 77 106 109 2 95 63 53 12 92 57 90 15 101 81 3 64 45 25 26 21 17 40 33 96 13 14 9 56 20 89 82 10 59 41 4 27 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.18 10 0.28 11 0.37 12 0.28 13 0.41 14 -0.15 15 0.2 17 0.12 18 0.16 19 0.57 2 -0.68 20 -0.14 24 0.3 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.18 3 -0.68 30 -0.15 31 -0.15 32 0.14 33 0.14 34 -0.15 35 -0.15 36 -0.15 4 -0.57 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.84 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 3 15 21 22 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 27 28 31 rings 6 23 29 30 34 35 36 rings 6 6 13 14 16 17 18 rings 36 2 2 0 0 0 0 0 1 1