68085564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 14 21 19 23 4 6 10 7 8 13 11 12 24 8 15 16 13 14 17 15 25 26 27 28 29 30 31 18 16 32 33 20 34 19 35 20 36 22 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.0769 4.9882 -4.0971 -3.055 0.328 -5.4439 -1.9986 -0.6653 1.9138 -3.7365 -5.7418 -5.7215 1.6007 0.8548 -2.363 -0.4579 3.2539 2.6533 3.9856 4.2867 0.5656 1.4472 6.3255 -6.1181 -4.4645 -6.7913 -5.5496 -5.1214 -5.5149 -6.7704 -5.0999 -1.7321 -1.2748 3.5101 2.4371 5.2952 0.5458 -0.4548 1.486 2.4752 1.076 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314173 41 18409450297369394634 335352 9 18412544297636560023 4214541 1 18341048605859815499 4409770 3 17973999553180526172 5104073 3 18342175621973008731 53777708 50 18125723641552556559 543358 83 18339929328011659161 59755656 215 18337954468090699158 6442390 28 9583514334934322096 6443956 14 18409166640654734284 7164475 11 18264776459314199742 8863177 126 17969518176252178355 9709674 26 18192711374305376299 9841814 1 18041826411479879176 9971528 1 18341324578286880088 9981440 41 17401763519777654585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 12.55 3.92 0.8 6.15 6.29 -0.05 -7.47 -0.01 -3.36 0.81 0.78 0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 3 13 5 11 6 12 8 7 4 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 -0.3 13 0.31 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.28 23 0.28 25 0.15 3 0.31 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.71 5 -0.62 6 0.26 7 0.23 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 5 3 4 7 10 15 rings 6 5 8 9 13 14 16 rings 6 9 13 17 18 19 20 rings 23 0 0 0 0 0 0 0 1 1