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17038662466231419092 6058803 2 18114741646848109940 6669772 16 18196088833528471285 6695519 79 18126309479333691849 6700243 42 17767161883228021068 6898599 12 18336266829680114612 9981440 41 18336550404547238185 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 654.9 13.14 8.87 1.48 27.83 14.11 -0.23 -17.64 -2.08 -15.11 4.68 -1.33 -0.92 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1420.237 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 29 6 23 10 12 28 21 4 11 3 15 5 13 25 24 18 22 20 2 26 19 7 27 17 16 14 8 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.19 10 0.21 11 0.21 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.3 29 -0.15 3 -0.57 30 -0.15 33 0.19 34 0.28 4 -0.36 44 0.27 47 0.15 48 0.15 49 0.15 5 -0.69 50 0.37 51 0.4 52 0.15 53 0.15 55 0.15 56 0.15 6 -0.66 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 3 28 31 32 hydrophobe 4 5 9 10 11 rings 5 7 13 14 16 18 rings 6 16 18 21 23 24 25 rings 6 22 26 27 29 30 33 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 2