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6442390 28 18123754153600818626 653340 110 18267579294109252368 6691757 9 17905291119712604498 79837 15 18340202986195247275 9777508 108 18412255142831121176 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 612.25 11.68 8.51 1.1 10.96 2.8 0.3 2.01 -2.31 -17.94 -0.9 -0.18 -1.07 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1302.89 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 11 35 37 4 21 24 15 29 23 39 14 19 3 13 16 41 12 6 31 18 30 10 22 5 26 38 34 9 8 36 27 2 40 25 32 17 33 7 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.11 11 0.27 12 0.27 13 0.37 14 0.27 15 0.41 16 0.37 18 0.31 19 -0.15 2 -0.36 20 0.62 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.11 31 0.28 4 -0.81 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 15 cation 3 6 7 20 cation 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 30 rings 6 4 8 9 10 11 12 rings 6 6 7 15 17 18 20 rings 31 0 0 0 0 0 0 0 1 1