4154903 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 8 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 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 17 5 7 20 6 17 25 19 8 9 10 11 12 13 10 21 11 22 23 24 14 26 15 27 16 28 16 29 30 18 19 31 32 2 1 1 1 1 1 1 3 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 3.5023 -2.5697 3.0012 6.9268 -1.1676 1.6119 -3.5862 -0.4473 -0.4952 0.9415 0.8935 -4.7686 -3.4092 -5.7739 -4.4143 -5.5967 3.8453 5.2999 6.2064 -2.918 -0.9582 -1.0274 1.4885 1.3408 3.4503 -4.918 -2.5083 -6.6945 -4.2788 -6.3798 5.5678 5.3969 1.2802 -1.186 -0.926 1.828 -1.1203 -0.9903 -0.219 -2.2388 0.0633 -2.1739 0.1283 -0.3363 0.8551 0.6204 1.8119 1.6944 0.166 -0.1935 0.9365 -2.1124 -3.1667 0.9427 -3.0533 1.0768 -1.7843 -1.1682 0.9602 0.5291 2.6456 2.4387 -1.0262 -0.5408 0.4143 0.222 -0.2321 0.1919 0.1067 -0.12 0.0783 -0.3157 0.4155 -0.4289 0.3022 0.8091 -0.7938 0.6678 -0.9351 -0.2043 0.0316 -0.2202 0.0106 0.4528 -0.5601 0.7684 -0.7592 0.5643 -0.5448 1.4927 -1.392 1.2366 -1.6178 -0.3153 0.44 -1.2551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F661700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.6492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186524314874435393 11595378 159 16660914487694713445 117890 112 18408603673869375900 12293681 160 17847063272437204794 12403259 415 18261957336452825342 12507557 5 17167864158393374693 12596602 18 15285365032526404693 13288520 33 9655578513315207931 13402501 40 18409728456431211021 13740256 8 9439398038477199062 13785724 45 17831854652099790506 14123256 34 9007057993652060268 14252887 29 12901542412766554738 14848160 23 9511457814405927644 15048467 5 18411700989118226392 15183329 4 15770059415025844372 15188451 53 14996860908929936433 15501527 16 18410012143299605185 15716309 27 11963390751795814184 16079462 125 18130780205487242920 17870717 6 12607399984494466965 20028762 73 12324538548858928793 20281389 69 18333168362619951000 20374829 77 11023822860336056727 20621476 66 18411422821161059432 20645477 56 18407759227348447407 20645477 70 17916874499679486767 21033648 29 18341322396812798240 21150785 3 17060614516811890413 21236236 1 18342174531220184879 22224240 67 18259988176174583947 23035841 295 11095887068449443317 23198884 109 16272209682787972357 23402539 116 18202278121634968606 23402655 69 17988922253867633271 23559900 14 17560515218301609216 2838139 119 18411129256162660204 2916195 48 18334012783154739473 293599 30 18413108372665612722 314194 84 11314314961696457874 3545911 37 18411422795675825995 4325135 7 18201437008979515079 4340502 62 17022621966556731922 465052 167 7853568028743352768 5104073 3 17969790683552634179 59682541 35 18187939395747067049 59682541 52 17131848530060606228 77188 2 17401484849615619174 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.2 15.91 2.03 0.79 11.39 0.33 0.03 -11.53 -0.93 0.16 0.32 -0.61 -0.08 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 784.987 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 47 56 5 35 45 46 43 50 4 21 25 16 42 37 31 55 23 13 52 12 28 44 54 1 24 51 3 49 40 10 14 8 26 53 41 32 36 27 29 17 15 48 30 38 20 6 11 19 33 18 7 39 22 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.26 19 0.36 2 -0.6 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 4 -0.56 5 0.1 6 0.12 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 5 6 8 9 10 11 rings 6 7 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 2