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14394314 77 18196378237532320339 14790565 3 18410293635478141547 15200665 1 18193559088995425410 15320467 1 17978230787471988675 15400415 2 18410012134714945360 16067689 134 17262166822412969049 16664035 1 17329147967212931535 19319366 153 18343013355354096552 22311459 1 18122063092428840590 23845131 108 18410574033118894946 3388396 114 18125704919748565527 4073 2 18408888446848336961 4144715 1 18336275535025045977 563151 97 18410287034498120503 77296 10 18410862036040031817 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 863.64 16.79 11.9 1.03 5.15 16.36 0.1 -20.43 -0.28 0.12 -1.76 -0.6 -0.15 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1821.875 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 485.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 3 25 6 38 2 36 23 34 32 33 10 8 40 13 20 28 22 7 29 14 9 18 5 19 21 26 4 1 41 12 24 35 27 39 37 17 11 15 16 31 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.36 10 -0.81 11 -0.82 12 -0.7 13 0.37 16 0.27 17 0.27 18 0.41 19 -0.14 2 -0.36 20 0.41 21 0.1 22 0.08 24 -0.15 25 -0.15 26 0.31 27 -0.15 28 -0.15 29 0.72 3 -0.36 30 0.37 31 0.37 32 -0.15 33 0.28 34 0.08 35 0.08 36 0.37 37 0.27 38 0.06 39 0.44 4 -0.81 40 0.37 41 0.25 42 0.27 43 0.27 44 0.28 45 0.28 5 -0.87 57 0.4 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 68 0.15 7 -0.62 71 0.4 8 -0.62 80 0.4 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 10 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 9 donor 3 11 12 39 cation 4 7 8 9 29 cation 5 11 12 39 40 41 rings 6 19 21 22 24 25 27 rings 6 23 26 28 32 34 35 rings 6 4 13 14 15 16 17 rings 6 7 8 20 23 26 29 rings 45 0 0 0 0 0 0 0 1 9