53223349 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 18 18 18 8 11 18 17 28 17 7 16 7 8 9 10 12 13 19 14 20 12 13 21 22 15 23 16 17 24 25 26 27 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 -0.9218 -5.1193 5.1312 5.4027 1.0945 -0.9729 0.4723 -1.6225 -1.7168 1.1343 -3.7598 -3.016 -3.1101 2.5243 3.2002 2.4458 4.6514 -5.8174 -1.2291 0.6036 -3.5162 -3.6259 3.0633 2.8913 -6.8876 -5.6375 -5.5911 6.1117 2.1754 0.1213 0.8062 -0.9135 0.7664 -0.0663 -0.1363 1.1032 -1.1727 -1.0722 0.0594 1.166 -1.11 -1.0824 -0.1694 0.7261 -0.1551 -1.0461 -2.0916 -1.7803 2.0797 -2.005 -1.8075 1.4716 -0.82 -1.8933 -1.2875 0.8061 0.8137 -0.0228 -0.9197 0.5416 -0.7557 0.0216 0.0354 0.417 -0.3887 0.8136 -0.0077 0.4022 -0.4032 0.7778 -0.0239 -0.7647 -0.0824 -0.4541 -0.7061 1.4421 0.7111 -0.7339 1.3816 -1.4157 -0.4032 0.2164 -1.4982 -0.9511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1FB500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.4452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18412263960646613647 11471102 20 17675926499814024638 12107183 9 17615966608366559810 12236239 1 18334294262326210167 13288520 33 18272933812741253951 13533116 47 18335416842761747802 13862211 1 18272366503839496319 14115302 16 18261116321811148167 14386348 63 16343707637891344367 15048467 5 17821443552483367605 17834072 33 18408885156866393582 17862501 102 18408601436075266400 187816 3 18334013904352291451 200 152 18334293171589081255 20279233 1 16487260984046828031 20510252 161 17916871205676427841 20645477 70 16515952671686994882 21267235 1 18411144640566566195 2297311 6 17846790593611440396 23402539 116 18130782352627817597 23402655 69 18186796946576812997 23557571 272 17632585924210273888 23559900 14 18270959158941436888 26918003 58 17966971629811662579 29717793 49 18411136909403829350 34797466 226 17489314130968848188 3545911 37 18334576845283404162 4463277 17 18342458149559168777 474 4 17822581624217179476 5104073 3 18410858801644458464 542803 24 18259987067360637476 7495541 125 17418087762856430346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.57 11.39 1.42 0.85 0.45 0.3 0 -2.05 -1.43 -0.48 0.2 0.3 0.04 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.8 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 9 3 7 4 8 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.16 17 0.63 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 0.19 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 17 anion 6 5 7 10 14 15 16 rings 6 6 8 9 11 12 13 rings 18 0 0 0 0 0 0 0 1 1