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29 16950288424584507114 21150785 3 18130784577362867511 21267235 1 16773788200704711487 21298829 104 18341898541233371504 21781051 124 16988277694587712271 21792934 111 14274003395828593879 22122407 14 18336278846344377385 23522609 53 17202227181994690257 23559900 14 16702004405872395971 23569914 2 17318121222179885524 249057 25 17775013332431690866 249057 3 18341335518502740542 255183 451 17913497836074972590 2838139 119 18409454673783099592 3004659 81 17489298672632392403 335352 9 16845565389286638433 34797466 226 18342742888151926950 394071 54 18260834808612527980 397830 11 17822869687251456491 4093350 32 18260264114226371310 4340502 62 16081366341242521674 4760202 170 18335690625458027557 5265222 85 18411979200622061879 58902169 19 18273210898488190222 6328613 192 18272650155958093245 6898599 12 18128818740724909518 70634741 139 18338233890584608447 7237137 82 17203612575087902745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.2 19.39 2.26 1.81 3.53 0.89 -0.62 10.84 6.52 -4.73 0.35 1.29 0.03 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 34 45 36 37 22 49 42 29 28 33 56 55 26 40 16 52 41 47 25 10 19 39 48 51 20 13 1 18 24 31 27 23 38 35 54 6 50 17 7 46 8 3 5 32 43 12 21 9 44 4 11 30 53 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.43 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 -0.15 22 0.08 23 0.06 3 -0.53 49 0.15 50 0.15 51 0.15 65 0.45 7 0.14 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 donor 5 24 26 27 28 29 rings 5 4 5 8 10 12 rings 6 15 17 18 19 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings 29 5 5 0 0 0 0 0 1 9