48542 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 14 14 9 10 13 9 13 22 10 13 23 7 8 9 10 11 15 16 12 17 18 19 20 21 14 24 25 26 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 0.9671 -1.0586 3.0246 1.9471 0.9354 -0.4169 -1.2612 -1.1764 0.8824 -0.2233 -0.527 -2.4346 2.0311 -2.6897 -1.4997 -2.218 -1.4295 -0.5402 0.4074 -0.2981 -1.1522 2.7846 1.0271 -3.2211 -3.6368 -1.965 -2.168 0.6627 1.7091 -0.1813 1.2324 -0.5399 -1.7154 0.1763 -1.0686 0.4763 -2.4613 0.7925 0.9804 2.1049 -2.4107 -1.3896 -0.531 0.9407 -2.9105 -1.8334 -3.2846 -0.4482 2.0076 0.1415 2.4927 2.8121 -1.286 1.8658 0.0524 -0.6898 0.8851 -0.1398 0.3734 -1.2708 -0.7392 0.9814 1.4554 -0.7561 0.0683 -0.8 -0.4415 0.7957 -2.0715 -1.7373 1.1074 2.3216 1.8195 -1.1997 1.5357 -0.3855 -0.4411 -1.1879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BD9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.4116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18260821648294318511 12423570 1 13055423535849911083 12725867 57 16750669619150927013 13024252 1 15938357390633839632 13132413 78 17327427265147200344 137420 1 13889845414314542087 13839132 238 18333725810546167181 14120999 15 17409084699586655989 14817 1 14134190647669321323 15852999 172 18411972564195215856 16945 1 18054484053525611343 18534176 82 18117832424475961580 19837323 101 18262223542873630405 20820808 20 18268137670085942493 21524375 3 18265871653666770189 21947302 44 18338789014183963509 22112679 90 16829246165979574251 22344851 12 12147103373803932130 22344851 341 18337381639669824515 23402539 116 18045200872847592167 23419403 2 17979394947216867323 241688 4 17192638104823500742 25 1 18342175509987191309 2748010 2 18129398127665449364 305870 269 17970891281163823445 3250762 1 18409174306849916079 430814 3 17823951537989736421 81228 2 17896889961253409211 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 260.54 3.19 2.46 1.45 0.35 1.03 0.28 -2.66 -0.78 -0.1 0.37 0.12 0.36 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 536.939 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 7 13 8 4 2 10 3 11 5 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.57 12 -0.29 13 0.69 14 -0.3 2 -0.57 22 0.37 23 0.37 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.49 5 -0.49 6 0.12 8 0.14 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 13 rings 14 0 0 0 0 0 0 0 1 5