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24893992 56 18410289213317235496 306946 40 12685094796001604182 3092352 35 18335138671400981418 335507 130 17775282759503156612 3986486 107 14923939042823173213 3991529 128 11239998962116831455 44280117 145 18335421214501073669 44389302 135 17846782918927408903 4760202 170 14129352818689209582 4874694 18 12324241650986739984 54039377 194 18410572894931352213 57828716 42 18411982477860644722 57828716 72 15791737434778958638 57828716 8 17894906301804095202 59521270 166 18260544490962741333 636775 8 18409167714649531859 67123 10 18410575068527838000 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 740.4 55.61 2.79 0.69 12.76 0.65 0 -46.72 -6.78 -3.39 0.1 0.12 -0.02 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1633.5 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 398.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 4 7 5 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 57 1 -0.57 10 0.23 11 0.13 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.1 24 0.54 25 0.54 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 -0.15 35 -0.15 36 0.37 37 0.37 38 0.37 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 63 0.4 7 -0.84 8 -0.87 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 8 donor 3 3 4 11 cation 5 3 4 9 10 11 rings 6 12 17 18 19 20 21 rings 6 22 23 27 28 29 30 rings 6 26 31 32 33 34 35 rings 6 9 10 13 14 15 16 rings 38 0 0 0 0 0 0 0 1 35