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17822281367706848400 1979834 28 18271522010173686329 21033648 29 17845357994532579818 21814621 53 15123215693639342559 22149856 69 18129675106629157273 25222932 49 17749392533565798201 27425 322 17822304530555367652 4461854 278 18342184396881194735 6287921 2 17912911799584663869 6523845 18 17989211434237173577 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 871.03 19.55 4.88 3.02 34.19 4.35 2.96 -9.68 6.45 0.02 -2.38 -2.82 2.86 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1849.375 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 5 56 11 60 62 34 57 13 29 14 15 35 19 54 58 61 30 44 38 18 25 36 23 21 26 55 49 8 39 52 47 9 24 22 43 40 37 27 32 7 28 42 46 12 41 4 53 6 2 31 59 45 48 51 16 10 1 50 33 20 3 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.18 10 -0.48 11 -0.55 13 0.3 14 0.12 15 0.34 16 0.57 17 0.28 2 -0.56 20 -0.14 21 0.57 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.08 29 0.57 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.12 35 -0.14 36 -0.15 37 -0.14 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.14 42 0.14 43 0.28 44 0.06 45 0.66 5 -0.36 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.36 73 0.15 8 -0.65 84 0.5 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 18 19 hydrophobe 3 8 9 45 anion 6 14 20 24 25 26 27 rings 6 23 28 30 31 32 33 rings 6 34 35 36 37 39 40 rings 7 2 10 14 15 16 20 21 rings 45 2 0 2 0 0 0 0 1 6