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18334858321235846777 4625314 4 18408323310624868465 54039377 194 18412825798451535655 54583773 228 18408608088911536436 57676310 188 17822004290919606835 6691757 9 15913608393985390271 67123 10 18410573989599659116 9663363 56 14476961178433462673 9937071 3 17988644082306563182 9962374 69 17131822196978284557 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 882.68 50.04 3.22 0.76 8.5 1.51 0.02 20.63 6.46 -0.7 -0.14 -0.58 0 2.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 2068.233 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 4 9 8 1 7 5 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 61 1 -0.57 11 0.09 12 0.09 13 0.12 14 0.09 15 0.09 17 0.54 18 0.54 19 -0.15 2 -0.57 21 0.54 22 0.54 23 0.12 24 -0.15 25 0.23 26 0.13 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.24 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.03 8 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 7 8 26 cation 5 7 8 19 25 26 rings 6 10 14 20 33 36 44 rings 6 10 15 20 34 37 45 rings 6 13 19 24 25 30 35 rings 6 23 27 38 39 42 43 rings 6 5 9 11 12 17 18 rings 6 6 10 14 15 21 22 rings 6 9 11 16 28 31 40 rings 6 9 12 16 29 32 41 rings 45 0 0 0 0 0 0 0 1 2