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18122052114207614827 3178227 256 18193572279446659129 3411729 13 18411984667255157743 4144715 1 18262245430818086579 465052 167 17095803329596700080 5104073 3 18339658741874024145 5265222 85 18193000537896091236 5385378 56 18411423908056447075 59755656 215 18408327691633701749 6679774 75 18115578404633930402 79837 15 17976820105796784514 9961470 85 17907282266071611864 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 657.86 12.86 6.15 1.21 16.71 5.66 0.1 -2.67 3.78 -7.78 0.52 -1.06 0.09 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1416.25 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 7 12 19 15 13 16 24 18 10 11 9 25 23 14 22 17 21 6 5 3 4 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.33 10 0.18 11 0.27 14 -0.18 15 0.45 16 -0.33 17 0.36 18 0.36 2 -0.19 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.14 26 0.11 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.65 46 0.27 5 -0.65 51 0.15 52 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.81 8 -0.85 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 5 9 14 16 19 21 rings 6 19 21 23 24 27 28 rings 6 25 29 30 31 32 33 rings 6 7 10 11 14 15 16 rings 6 8 10 12 13 17 18 rings 34 1 1 0 0 0 0 0 1 1