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10737286844603603167 5758199 1 18334293184770070906 6081469 158 14117524247091151498 6673363 416 16845575297755215753 9937071 3 11241970369486148089 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 718.04 57.94 2.8 1.14 76.45 0.07 0.14 48.32 -0.85 -0.9 -0.42 -0.98 0.34 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1519.854 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395.7 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 13 9 4 36 60 56 14 67 18 58 19 39 49 59 57 11 26 68 16 42 15 5 48 53 45 63 74 17 22 69 21 71 66 70 20 25 28 46 32 27 62 37 30 51 61 3 50 40 2 31 24 10 23 73 43 33 34 35 52 44 7 54 38 47 12 6 29 64 55 72 65 8 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.27 27 0.27 28 0.3 29 0.3 3 -0.43 30 0.27 32 0.28 33 0.78 34 0.28 4 -0.57 5 -0.73 53 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.81 8 -0.66 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 4 34 35 36 37 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 26 27 28 29 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings 37 0 0 0 0 0 0 0 1 3