5419411 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 16 9 8 8 7 7 7 7 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 2 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 23 23 23 11 12 19 21 22 21 6 9 10 7 32 13 15 16 11 24 25 12 26 27 28 29 30 31 14 16 15 17 18 21 19 33 20 34 20 35 23 36 37 38 39 40 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 -1 6 13 16 14 2 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 -5.3993 2.7428 -0.2206 1.6961 -2.4447 -1.0206 -0.5478 2.783 -3.0909 -2.8649 -4.6017 -4.3481 0.7283 1.7064 2.9203 1.5076 1.5941 4.0966 2.7805 4.0202 1.0182 -0.8399 -2.2155 -2.8706 -2.7177 -2.3024 -2.6354 -4.8369 -5.0375 -4.6097 -4.5757 -0.8206 0.6751 5.0559 4.9304 -0.9272 -0.2273 -2.7188 -2.1454 -2.8337 -1.8222 -4.1441 3.0534 3.8564 -1.0253 -1.0001 0.2636 1.3661 -0.311 -2.4312 -0.1931 -2.5739 0.3258 -0.7203 -0.0362 1.6005 -2.0912 -0.7471 -2.8075 -2.1425 2.9844 4.3418 4.2538 -0.7855 0.7193 -2.936 -2.967 0.3456 0.375 -3.6342 -2.1109 -1.4016 -2.6542 -0.2439 -2.7233 4.6621 5.0642 5.2243 3.9156 3.5219 -0.4216 -0.3234 -0.204 0.8392 0.4474 0.2457 0.2859 0.0465 -0.6629 0.5154 -0.4698 0.8522 0.1692 0.0063 -0.0617 0.1823 -0.0763 -0.2205 -0.2363 -0.3079 0.3221 -0.151 -0.7768 -1.6299 -0.7301 1.3125 -0.4167 0.4549 -1.298 0.9288 1.8187 -0.6721 -0.0119 -0.2766 -0.4329 0.8932 -0.7019 -0.7539 -1.8159 -0.2462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052B19300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411420583636403858 108634 29 17981322287757172565 1100329 8 17038940642926375643 11578080 2 17272256146803752952 116883 192 18338796689358878660 12553582 1 18339379473719745018 12788726 201 18190180079315283322 13052359 8 17904480697173183080 138480 1 14663579756799698165 14251757 5 18193005815550294871 14790565 3 17977673331136297180 14866123 147 17617657657619876595 15420108 30 17549242079942901128 18335252 114 18337940205426773893 19427546 20 18120390765550442462 19930381 70 18121778606716582345 20645477 70 18337105795332227731 20775438 99 17835754800178800165 21049683 271 18191318262833704716 21065198 57 18338519772049876987 21478907 32 18267022756531038499 21641784 216 18115610178949900220 221357 26 18336538357596379199 221490 88 18264494060292292507 22849339 104 17261900761990008246 23559900 14 18338512075215158179 3421961 26 18340205301256362219 5309563 4 18411982463984700167 54173680 148 17979356361388565168 6443956 14 18336549412071968102 7164475 11 18265056834315058916 7364860 26 18267304428912669035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.24 8.8 5.96 0.77 8.85 6.33 -0.01 -8.44 0.83 -0.85 0.24 0.33 0.04 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 919.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 22 28 6 13 40 50 37 3 46 34 39 36 4 17 45 38 12 15 5 19 43 25 47 35 27 24 48 20 10 41 11 30 18 33 44 7 26 49 9 32 2 16 29 42 8 23 21 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.46 10 0.27 11 0.23 12 0.23 13 0.36 14 0.09 15 0.18 16 0.45 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.72 22 0.28 3 -0.43 32 0.36 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.54 6 -0.31 7 -0.5 8 -0.63 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 7 acceptor 1 8 acceptor 5 8 13 14 15 16 rings 6 1 5 9 10 11 12 rings 6 14 15 17 18 19 20 rings 23 0 0 0 1 1 0 0 1 1