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335352 9 18339080372107587463 3411729 13 18335134337366977680 3918712 181 18270959184991861816 4017518 198 17417245420875856991 4073 2 18261395593295777267 4144715 1 18260559956375355971 5104073 3 18113900463747998443 5265222 85 18343302600375428479 6328613 192 18411982438662808385 6898599 12 18342175622131088599 99344 41 18338515348159747932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 23.05 5.18 0.85 9.95 2.06 -0.02 21.66 1.97 -9.23 -0.38 0.04 0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1419.235 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 64 20 7 61 22 48 46 12 58 45 33 9 32 28 44 10 2 30 29 55 23 67 70 69 50 63 13 65 54 19 16 27 38 53 62 66 15 39 71 49 14 25 52 37 24 42 5 40 72 36 59 47 6 51 34 57 56 4 35 43 17 21 68 60 31 26 11 18 3 41 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.53 11 0.12 13 0.03 14 0.62 15 0.03 16 0.05 18 0.12 19 -0.04 2 -0.57 20 0.62 21 -0.15 22 0.62 23 -0.15 24 0.12 26 0.14 27 -0.15 28 0.37 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 43 0.15 44 0.37 45 0.15 5 -0.48 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.49 60 0.15 61 0.15 62 0.15 7 -0.16 8 -0.54 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 8 donor 5 6 7 18 19 20 rings 6 11 13 21 23 27 29 rings 6 24 30 31 32 33 34 rings 6 5 11 13 14 15 16 rings 34 0 0 0 0 0 0 0 1 7