7115 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 6 6 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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 5 7 4 6 8 9 11 10 12 6 19 20 8 21 22 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 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 -1.3948 1.395 -2.8418 2.8418 -0.6978 0.6971 -0.6972 0.6977 -3.5387 3.5397 -3.5399 3.539 -4.9335 4.9346 -4.9349 4.9339 -5.6316 5.6316 -1.2261 1.225 -1.2253 1.2261 -3.0101 3.0119 -3.0125 3.0108 -5.4762 5.478 -5.4787 5.4769 -6.7176 6.7176 -0.001 -0.0006 -0.0005 0.0001 -0.0014 -0.0013 -0.0004 -0.0002 1.208 -1.2078 -1.2081 1.2083 1.2088 -1.2074 -1.2071 1.2086 0.0013 0.0006 -0.0017 -0.0016 0.0001 0.0004 2.1584 -2.1586 -2.1591 2.1589 2.1496 -2.1477 -2.1473 2.1491 0.0019 0.0009 0.0005 0 0.0004 0.0001 -1.2076 -1.2078 1.2083 1.2082 -0.0003 0 0.0006 -0.0002 -0.0007 -0.0001 0 -0.0004 -0.0006 -0.0004 -2.158 -2.1586 2.1591 2.1587 -0.0006 0.0001 0.001 -0.0002 -0.0013 -0.0001 0.0001 -0.0006 -0.0009 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BCB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.27 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410293631166570472 11287383 113 18410575102006478506 11315181 36 18260268568582048477 11401426 45 16588021329391468751 11796584 16 18272090482817461543 12107183 9 17618222810474218218 12236239 1 18410856559639789570 12670546 56 18334854987407613329 12916748 109 17822013098963444257 13167823 11 18410853261105360967 13288520 33 18408886244083891559 13533116 47 18411136892904727850 13760787 19 18273492385891204046 13760787 5 16630522951168107712 13862211 1 15769772442263940135 1420 363 17676212381221530843 14341114 176 18411142441374518577 15048467 5 18410573985151762948 15788980 27 17988922271126435351 15848702 151 18260267438641581582 17834072 33 18411136952448310966 17844677 252 18411426106684550801 1813 80 16732988595950245974 18222031 100 16081087091026955718 19141452 34 17968097550893024811 19489759 90 18410293605866232689 200 152 18342457040919406346 20645477 70 18340488868431213926 21641784 216 16988019252951294448 220451 1 18411144631691846954 23402539 116 18409444787142385021 23536379 177 18410855442948292818 23557571 272 18341898459148646293 23559900 14 18411133670987880056 23569914 2 17617884379964185869 23569943 247 17242726481375628898 26918003 58 18202282498101427314 29717793 49 17489314057991035132 300161 21 18408316687827171267 3004659 81 18341051835664614122 314173 85 16660363670976054189 34797466 226 18129956674940100740 351380 180 18407760347812945004 3545911 37 18410857663467646060 4072396 5 16630523986466274838 4073 2 18040722510522159578 4214541 1 18410575072052652517 42788 4 18410575084663085409 4340502 62 18413387648798734234 465052 167 17704076226256891774 5104073 3 18410575084663079827 542803 24 18410573989446470413 69090 78 17968094248395347338 7495541 125 17917709162222047737 77779 3 18410856559639796065 8272917 22 18270685268840190694 9971528 1 17676490549147335284 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.43 13.56 1.26 0.94 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 821.348 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 6 1 2 5 6 7 8 rings 6 3 9 11 13 15 17 rings 6 4 10 12 14 16 18 rings 18 0 0 0 0 0 0 0 1 1