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1.0972 -1.206 -3.2889 3.1983 3.7501 -3.8133 3.3822 -3.4767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B370C00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 161.6971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 12895065228527780177 10533779 1 18410857663446397638 10533779 47 14490185021733682042 11421887 45 18340477945717554488 12559415 43 18130503133379869440 13553643 46 17967250926944659612 20105231 36 8862940576414376755 21362267 313 18334856113934451842 44280117 145 18340490092798281863 44389302 135 11818997383769556817 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 987.35 73.87 4.51 1.97 0.23 1.92 -0.14 -97.46 -2.02 -0.13 -0.08 0.15 -2.3 3.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 2272.174 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 21 34 25 13 23 26 3 33 15 27 28 14 35 8 30 5 18 32 1 29 20 7 16 31 12 36 2 24 17 10 19 22 9 11 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 74 1 -0.57 10 -0.15 11 0.13 12 0.13 13 0.05 14 0.05 15 0.23 16 0.23 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 0.03 30 0.09 35 0.54 36 0.54 37 -0.15 38 -0.15 39 -0.15 4 0.03 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.57 50 -0.15 51 0.27 52 0.27 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.37 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.55 9 -0.15 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 17 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 1 8 donor 3 3 5 11 cation 3 4 6 12 cation 5 3 5 9 11 15 rings 5 4 6 10 12 16 rings 6 10 16 18 20 26 28 rings 6 13 14 21 22 23 24 rings 6 29 31 33 37 41 45 rings 6 30 32 34 38 42 46 rings 6 31 33 39 43 47 49 rings 6 32 34 40 44 48 50 rings 6 9 15 17 19 25 27 rings 50 0 0 0 0 0 0 0 1 28