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18333735744837600181 2747138 104 18200315408202858934 3918712 181 8862946056497767447 3986486 107 11386371448050308282 406291 66 18410577310153185075 4073 2 17911235019658700364 4330586 98 17241061975880270114 4760202 70 18187939408653178308 50009960 94 18341335574120914279 5718773 13 18408605877050676175 57816373 69 18342177821328131059 6327066 14 9583511001797139816 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 702.44 29.86 6.68 1.51 2.39 2.63 0.05 -62.39 -6.44 3.29 -0.2 0.25 -0.01 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1508.819 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 75 66 9 55 91 37 18 78 81 79 89 51 46 87 62 39 32 35 56 43 15 73 44 90 68 45 58 25 23 60 28 42 72 69 63 53 83 84 88 40 50 31 20 70 14 86 36 65 16 10 29 49 48 11 85 7 34 52 19 38 24 74 77 47 41 82 33 80 61 27 22 30 21 3 26 17 6 59 8 76 64 54 13 5 12 71 67 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4