8818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 24 10 4 5 8 11 6 12 13 7 14 15 7 16 17 18 19 9 20 21 10 22 23 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.7254 -3.0325 1.0673 2.1269 1.5609 3.4388 3.0729 -0.3376 -1.3924 -2.779 1.1025 1.9663 2.1285 1.1275 1.3258 4.1467 3.9131 3.3561 3.5971 -0.3819 -0.5775 -1.3838 -1.1937 -4.6225 0.9495 -1.1182 -0.1538 -1.206 1.0505 -0.4273 1.0275 -0.5877 0.4637 0.0017 0.0808 -1.64 -2.0247 1.9937 0.9409 -0.8281 -0.4952 1.6622 1.4065 -0.8282 -1.519 0.682 1.3869 0.6301 0.1774 -0.4581 0.3925 0.0806 -0.4028 0.0948 -0.2045 0.0122 0.3405 -0.0327 1.4652 -0.9141 0.8069 -0.0564 -1.4686 -0.6377 1.0807 0.6431 -1.0876 -1.0582 0.5418 1.4138 -0.2139 -0.0583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000227200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.6514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17894630366094992332 11062470 55 18411136922225277848 12932764 1 17023176120000262539 14144814 61 18409729560258281547 14325111 11 18410856581125182067 15775835 57 18411704291774023213 170605 34 18187646950790755624 18186145 218 18040996228333973071 190213 19 17775286062300994346 20645477 70 18337950082670360559 20871998 22 18050565141346421882 21119208 17 18342458114645392981 23402655 69 18409729538767887301 3248919 1 17894631495354899555 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 6.46 1.23 0.67 3.05 0.01 0 -0.46 -0.23 -0.3 -0.08 -0.01 0 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 378.405 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 3 4 15 16 18 14 12 2 17 13 9 5 8 10 7 6 11 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 10 0.66 2 -0.57 24 0.5 9 0.06 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 4 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 5 3 4 5 6 7 rings 10 0 0 0 0 0 0 0 1 1