670263 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 8 8 8 7 7 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 4 4 4 5 6 6 6 8 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 5 15 11 17 7 7 8 20 8 7 9 10 14 12 18 13 19 12 13 21 22 15 23 16 24 25 26 27 28 29 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 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 -4.4821 5.2426 -0.7057 -1.0966 -3.1396 1.1475 -0.2874 -2.5105 2.0069 1.6643 3.8999 3.3831 3.0405 -3.3353 -4.5858 -5.9451 5.7033 1.6247 1.0378 -0.6664 4.0477 3.3757 -3.1152 -5.9262 -6.4729 -6.5163 5.4756 5.3258 6.7941 -1.2796 -0.1662 1.8647 -0.4022 -1.6226 0.4918 0.7223 -0.4875 1.5288 -0.7664 0.0495 1.3076 -0.9875 0.5978 0.0451 0.5804 -1.4761 2.5151 -1.5925 -1.2918 2.1188 -1.9858 1.6327 1.6518 0.0744 0.4364 -1.7337 -2.2242 -1.4685 0.2229 0.1257 -0.3379 0.1246 0.3279 -0.0342 -0.0895 0.1071 0.3288 -0.3432 0.0734 0.3827 -0.2893 -0.1395 -0.0556 -0.2011 -0.2027 0.5787 -0.6664 0.3593 0.6673 -0.5495 -0.3496 -0.4239 -1.0154 0.7211 -1.2427 0.5026 -0.107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A3A3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.4632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17274816952730063497 11128504 68 16226054405136165086 11471102 20 18342737442391825544 12236239 1 16917064464606146349 12815109 37 18410573980861784578 12916748 109 9511464437256047590 13288520 33 18410294683502064884 13533116 47 14189305815848624580 14115302 16 17603596252483104278 14251731 8 18260827077307060365 14251752 14 17458899332208167119 14251764 18 18343868827393788049 14252887 29 17418101988305066358 14341114 176 18410860979193110616 14386348 63 18409450284378815823 15196674 1 18338797922009341163 15242439 84 18407758140494725217 15375358 24 18412827997263917903 15531645 54 18410573968446504557 17834072 33 18060134388225700213 17834072 8 18261106362256632077 18186145 218 16226043452674264813 19141452 34 18341331171531197399 200 152 17989485212389779689 20279233 1 18341620321408653111 20374829 77 18334856112630918586 20645477 70 18272652333258891558 21065198 57 18339642351403154681 21267235 1 18410582776975996771 21682296 61 17488194686350561270 221490 88 18191594248963361330 2215653 11 18411695470169634407 22224240 67 16988551404321541118 22485316 2 18409728482432584131 23218964 4 18408321064667858237 23402539 116 18202558484837778253 23557571 272 17967812700166803292 23559900 14 18410006675901598904 26918003 58 18272932730330361187 2871803 45 18334012766196526858 29717793 49 17775289347998702220 3004659 81 18186803557048549878 335352 9 18411138026063567303 3545911 37 18407759231775140531 4047638 21 10015865388488627628 42 15 18411139151529608269 4214541 1 18411138022254130129 42788 4 18411418414735285525 4463277 17 18410576193334613396 465052 167 18342462547537309622 5104073 3 18340770441563925537 542803 24 14779264207011679735 59755656 215 18261672571542085471 633830 44 17604143847580113907 77779 3 18410575127924053233 9709674 26 18191026918143564443 9971528 1 18260264191667911564 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 322.28 12.92 1.56 0.64 3.45 0.1 0.01 -3.21 0.12 -0.55 -0.04 -0.03 0.01 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 688.035 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.02 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.04 16 0.18 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.37 21 0.15 22 0.15 23 0.15 3 -0.57 4 -0.49 5 -0.41 6 0.09 7 0.54 8 0.35 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 5 8 14 15 rings 6 6 9 10 11 12 13 rings 17 0 0 0 0 0 0 0 1 3