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2.4061 0.3717 2.6888 1.6716 -1.7599 -0.2373 1.6812 -0.3791 -0.209 2.5906 1.3524 -1.1782 -2.0488 -0.8114 0.9199 0.7429 3.2882 1.889 3.2998 -1.3878 -1.5996 2.2085 1.9825 3.2806 -0.2144 -3.1408 -2.3037 -3.8209 -4.9532 -4.0673 -2.5444 -3.7904 -2.1137 -0.2438 2.0733 -3.4342 -2.0771 -2.1774 0.8109 3.2177 -4.4198 3.7017 1.965 -2.4603 -2.3274 -1.0048 -1.1412 0.1179 0.4806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA40D00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 147.5519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 31 18335145258551875107 11285246 1 17846790615254971645 11513181 2 17766280877739999226 11828532 37 18128243692355069759 12156800 1 17681829945453098117 12166972 35 18115579336193186407 131258 38 18118935144582191882 15815584 197 17983566692201676664 20764821 26 18127714667688805763 20775438 99 17408760705088193471 21814621 53 14764073294723525171 3493558 16 18041001704517788214 46939830 39 17025446478615839926 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 850.45 11.45 5.36 3.86 10.02 2.06 -3.1 2.38 -7.11 -0.39 2.81 -1.6 -1.57 -4.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1786.248 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 479.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 5 44 35 31 47 1 26 32 20 25 14 33 27 43 34 38 10 40 8 39 22 30 16 6 51 21 46 29 23 12 52 17 36 28 7 42 18 11 4 15 45 37 53 24 19 48 41 13 50 49 3 9 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 -0.73 11 -0.48 15 0.06 18 0.3 19 0.66 2 -0.43 21 0.3 22 0.34 23 0.06 24 0.57 25 0.57 26 0.57 27 0.12 28 -0.14 29 0.28 3 -0.56 32 -0.14 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 0.18 38 0.08 39 -0.15 4 -0.57 40 0.08 41 -0.15 42 -0.15 43 0.28 44 0.28 5 -0.57 57 0.37 6 -0.57 7 -0.68 72 0.15 73 0.15 77 0.15 78 0.15 79 0.4 8 -0.36 80 0.15 81 0.15 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 20 30 31 hydrophobe 6 12 13 14 15 16 17 rings 6 27 28 33 34 36 37 rings 6 32 38 39 40 41 42 rings 7 3 11 22 25 26 27 28 rings 44 2 2 0 0 0 0 0 1 4