7344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 8 6 7 4 18 6 5 6 9 10 11 12 8 13 14 15 16 17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 2 5 6 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.8827 -2.6182 -0.2899 -1.4634 -1.6382 -0.2489 2.1125 3.2633 -1.3726 -0.8059 -2.5699 -1.6973 2.1095 2.2175 4.2213 3.269 3.1623 -2.7392 -0.3016 0.439 1.6003 -0.3773 -1.578 0.4411 0.364 -0.5874 -0.6775 -2.2821 -2.1053 -1.2698 0.6731 1.2479 -0.1099 -0.9198 -1.4851 0.6592 0.1896 0.2797 -0.3818 0.3984 -0.515 0.0095 -0.1152 0.1346 1.4466 -0.4171 -0.2841 -1.5651 -1.1664 0.5239 -0.0892 1.178 -0.4842 -0.6599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CB000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.9116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18260824891400795704 15310529 11 13334729141833002090 16714656 1 18410013208467312367 20653085 51 11963936040933443630 23552423 10 18187928434241356238 29004967 10 18041568030283517984 3248919 1 17132123445931152000 5460574 1 9799691489366712424 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 4.15 1.32 0.67 2.54 0.05 0.01 0.95 -0.27 -0.51 0.24 -0.07 0.04 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 268.792 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 7 4 14 13 18 15 23 11 16 20 9 8 3 5 2 22 12 10 24 6 17 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.43 18 0.4 2 -0.68 3 -0.57 4 0.34 6 0.66 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 2 donor 1 3 acceptor 8 1 0 1 0 0 0 0 1 1