5955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 4 1 5 1 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 4 5 5 7 12 8 7 8 9 10 11 13 15 14 16 12 17 18 14 19 20 1 1 2 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 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 -2.3882 3.4976 2.5707 -1.2775 2.4881 0.0205 -1.2288 1.1958 0.0402 -2.4206 1.135 -0.1012 -1.1527 -2.3789 0.8804 -3.3917 2.0208 -0.2254 -1.1287 -3.3034 2.2644 0.4709 -1.519 1.6298 -0.2697 -0.4289 0.2346 0.3323 -1.8324 -0.5026 1.7214 2.3541 -2.5589 -1.896 -2.5044 -0.015 2.3505 3.4276 -3.6454 -2.4664 -0.0008 0.0003 0.0002 0.0001 0 0.0001 0.0006 -0.0002 -0.001 0.001 0 -0.0002 -0.0008 0.0005 -0.0026 0.0015 0 -0.0006 -0.0016 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000174300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.9302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194401091489856423 11206711 2 18409730685518601445 12423570 1 10970799092432929339 12524768 44 18050000301031981139 13140716 1 18050287273434884314 13380535 76 18122900924293769479 15001771 113 18266745877174654793 16945 1 18338517563639608007 17990270 104 17544752786476722155 193761 8 18266459995498545601 20510252 161 18272089370409940960 20645476 183 17825414923620736670 20645477 70 17112115899351135031 20871998 184 18272934950728440958 21501502 16 18194688282962809356 22802520 49 17985843544290742662 2334 1 18338798918410105314 23526114 1 16681193609605778486 23552423 10 17831298672149367375 23559900 14 18199187279540721342 241688 4 18194119839935822099 2748010 2 18267027154461557071 66348 1 18410570678126944459 7364860 26 17621321663780334872 81228 2 18409167735575755441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 260.54 3.83 2.91 0.58 1.44 0.95 0 -1.37 0 -0.76 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.242 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.75 10 -0.15 11 -0.15 12 -0.06 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.52 20 0.15 3 -0.52 4 0.57 5 0.91 7 0.09 8 0.13 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 6 4 6 7 8 11 12 rings 6 6 7 9 10 13 14 rings 14 0 0 0 0 0 0 0 1 1