7991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 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 17 7 4 5 8 9 6 10 11 7 12 13 14 15 16 1 1 2 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 -2.7319 -1.734 0.8673 2.1918 -0.3591 3.4143 -1.6483 0.8336 0.8292 2.2458 2.2228 -0.3524 -0.3421 4.3304 3.4133 3.4371 -3.5723 -0.7273 1.3125 0.2153 -0.5499 -0.6973 0.3543 0.0924 0.8715 0.8738 -1.1882 -1.2155 -1.3268 -1.3385 -0.2443 0.9797 1.0106 -0.2216 -0.0214 0.0037 0.0151 0.0094 0.015 -0.023 0.0012 0.8942 -0.8622 0.8994 -0.8614 0.9114 -0.8731 -0.0249 -0.9213 0.8527 -0.0334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.2187 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 11062470 55 14201391698768338862 12932764 1 17346871248111632686 14325111 11 18410575063536480002 14390081 3 18412823582026884160 16714656 1 18341894108140650799 23552423 10 18190463761921007850 29004967 10 16271930406475834098 3248919 1 17023192612811803226 5460574 1 9295290542919807370 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 4.83 0.99 0.59 2.05 0.15 0 0.2 -0.05 -0.36 0 0.07 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.413 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 22 16 3 18 4 21 8 19 13 7 17 15 20 5 12 10 2 14 11 6 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.65 17 0.5 2 -0.57 5 0.06 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 acceptor 1 6 hydrophobe 3 1 2 7 anion 7 0 0 0 0 0 0 0 1 1