23035 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 8 7 7 6 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 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 31 12 32 5 9 21 6 10 22 6 11 12 9 11 13 10 12 14 15 16 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 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 27 28 29 30 31 32 1.1223 -1.1223 1.4925 -1.4925 0.7073 -0.7073 2.8793 -2.8793 2.8234 -2.8235 1.5368 -1.5368 4.1406 -4.1406 3.9704 -3.9704 5.2964 -5.2964 5.2103 -5.2102 1.1546 -1.1546 4.2252 -4.2252 3.9042 -3.9042 6.272 -6.272 6.1209 -6.1209 1.8852 -1.8852 -2.412 2.412 1.0838 -1.0838 -0.0377 0.0377 -0.6637 0.6637 0.7317 -0.7317 -1.1354 1.1354 -1.2919 1.2918 1.5336 -1.5336 -0.5026 0.5025 0.8882 -0.8882 2.0367 -2.0367 -2.3748 2.3748 2.6164 -2.6164 -0.9816 0.9815 1.4819 -1.4819 -3.0158 3.0158 0.0034 0.0035 0.0005 0.0004 0.0023 0.0023 0.0005 0.0005 -0.0006 -0.0006 0.0023 0.0023 -0.0004 -0.0003 -0.0026 -0.0025 -0.0022 -0.0023 -0.0033 -0.0033 -0.0003 -0.0002 0.0004 0.0004 -0.0035 -0.0033 -0.0028 -0.003 -0.0049 -0.0047 0.0031 0.0031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000059FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.2797 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338786932275020160 10616163 171 18411982485723300063 11578080 2 16880182304872728383 12107183 9 17689997834318781520 12236239 1 18410855464423129116 12403259 415 18410565198107877604 13167823 11 18410290311178190010 13288520 33 18412265025756272503 13862211 1 18410851074977459367 14341114 176 18409173207411550042 14528608 73 18411419544185142548 14790565 3 18411987978622260321 15196674 1 18410575088958046209 15788980 27 18259706700527693761 17492 89 18266457616203124058 17834072 33 18341894112366974918 17844677 252 18412270531609440536 1813 80 17168148922702981077 18681886 176 18411696625879846736 19489759 90 16587738729381382965 200 152 18201998828765388227 20645477 70 18342177722407038774 21267235 1 18410582785624070543 21421861 104 17898286108886840019 21709351 56 18334289872716705397 2297311 6 18272380749823835612 23402539 116 18412538829752698063 23402655 69 18342737407667908551 23557571 272 18342181037731329693 23559900 14 18411414025067946480 239999 70 18271812302855789398 26918003 58 18040716982693144179 2871803 45 18335417950272232206 3004659 81 18335140874006586470 335352 9 18410573950791713214 34797466 226 17203055187175392188 34934 24 18410006612051796871 350125 39 18410292510818779972 351380 180 18409166619290388234 3545911 37 18410013229942220341 4073 2 18041003976539683506 4214541 1 18410575063510327105 474 4 17749395913947867332 474229 33 18411136961043910038 4990 188 18059583481508322062 5104073 3 18410575071778177977 5283173 99 18114733833722778933 542803 24 17385445422901358548 59755656 215 18411986828167130894 67856867 119 18261957474166618020 7495541 125 17775280612140457456 77779 3 18411419505298243588 9709674 26 18410300181023904023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 12.19 1.91 0.6 0 0 0 0 -0.02 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.693 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.51 10 -0.15 11 0.06 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 -0.51 20 -0.15 21 0.27 22 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.45 32 0.45 4 0.03 5 -0.15 6 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings 20 0 0 0 0 0 0 0 1 28