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0.5917 -0.2103 -1.1678 -0.9608 0.7626 1.691 2.1629 2.0095 0.1384 -0.0239 -0.0814 0.6083 2.1361 -1.6494 1.7639 -1.5963 1.8269 1.8485 -1.8501 2.1999 -1.2992 1.4238 -1.3652 1.1612 -1.6048 -0.344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3E300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 166.7666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18412266121089360902 10864689 126 18411983555808057554 11973864 155 18199479779461202249 12133447 93 18411429389183836100 14400156 162 18335989769718391811 14415360 78 18117826721497942837 14725015 67 18198061589823207177 15001296 14 17899686041472959186 15230672 131 18335697222595377954 15439362 3 18121497956501011657 16067689 134 18195252122286139128 21133665 82 18413393134062445182 21814621 53 18131061680295714216 21987440 362 18337114466675344733 22889206 1 18043247938186045851 3504750 166 18128537266048891943 4144715 1 18336554923164615418 4353968 344 18273208738299261287 6371380 46 18342172263619870704 99344 41 18410291372710020594 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 20.91 7.94 1.35 34.9 2.3 0.36 -15.06 1.42 -10.52 -1.81 0.12 0.04 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1848.873 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 10 72 31 51 65 21 59 50 36 52 25 37 20 26 70 42 9 38 19 27 58 29 64 71 73 55 39 15 77 30 66 14 60 17 74 57 24 45 67 53 22 40 44 18 12 8 13 5 46 28 61 75 69 33 48 41 32 2 62 3 76 47 56 49 54 6 16 23 4 63 7 43 68 34 35 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 2 1 0 0 0 0 1 2