83242 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 7 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 24 25 3 4 12 13 5 14 15 6 16 17 7 8 18 19 9 20 10 21 11 22 11 23 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 -5.2387 -1.4315 -0.4001 -2.859 1.0099 -3.8868 1.662 1.6336 2.967 2.9384 3.6051 -1.2909 -1.2796 -0.5392 -0.5571 -3.0177 -2.9901 -3.7752 -3.7392 1.173 1.1221 3.4861 3.4352 -5.3485 -5.3821 4.621 0.0368 -0.0344 -0.0429 -0.0249 -0.0166 0.0195 -1.2124 1.2031 -1.1878 1.2275 0.032 -0.9136 0.8475 -0.9305 0.8192 -0.9194 0.8455 -0.853 0.9126 -2.1675 2.1395 -2.1187 2.1773 0.8409 -0.7856 0.0509 -0.1896 -0.1578 0.9726 0.3935 0.4405 -0.7358 0.1781 0.2219 -0.3141 -0.2706 -0.5386 -0.7993 -0.7931 1.6033 1.6339 1.0089 1.0488 -1.3885 -1.3524 0.3477 0.4256 -0.5233 -0.4458 0.4273 0.3953 -0.9223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001452A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.1182 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 11062470 55 12251901495133754549 11471102 20 18409168813918514548 14251717 144 18413389817398327790 14252887 29 11671787082528300404 14993402 34 17988932175553096102 15477762 27 18343586213860509718 18186145 218 18040998423410291193 20279233 1 17821452365249947739 20606313 2 18334576862748123076 20645477 70 18410293571143049591 20767249 442 15936406749716307099 21119208 17 18344146994675877637 22485316 2 16200428074594884181 23402539 116 17240478147853186006 23402655 69 18411699876679557325 23590187 302 18343581845620293793 276578 36 14923940150286529176 3060560 45 18410292510481053302 4047638 21 17603587439104535912 42 15 10952054459367837645 522135 26 18341892978727704271 93112 12 18411136965491513871 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 8.33 1.15 0.83 10.56 0.01 -0.04 0.12 2.16 -1.22 0.02 0.11 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 439.505 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 12 8 11 5 4 2 13 3 10 14 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 -0.15 11 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.36 25 0.36 26 0.15 3 0.14 5 -0.14 6 0.27 7 -0.15 8 -0.15 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 3 1 1 cation 1 1 donor 6 5 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 1