11988275 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 6 6 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 15 4 16 5 17 6 18 7 19 8 20 9 21 10 22 11 23 12 24 13 25 14 26 14 27 28 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 27 28 1.4946 2.7382 0.7194 3.4472 -0.6244 3.0002 -1.5151 1.6885 -2.5583 0.6317 -3.4279 -0.7323 -3.0946 -1.7673 0.9919 3.2708 1.2771 4.4661 -1.0926 3.6514 -1.2659 1.5649 -2.8087 0.7791 -4.4782 -0.8799 -3.8908 -1.6283 -1.3552 -1.0887 -2.5049 0.157 -2.5488 1.3985 -1.4674 1.6888 -1.077 1.9252 0.0547 1.7812 1.2869 1.7496 -0.64 -1.8029 -3.3582 0.0414 -3.4328 2.2515 -0.9322 1.5136 -1.6274 2.0449 -0.1351 1.5275 2.0069 1.9966 0.3816 -0.0486 -0.0383 0.2013 -0.0983 -0.0736 0.2744 -0.6149 -0.4759 0.178 -0.2001 -0.2838 0.228 0.5703 1.0237 -0.6719 -0.4178 0.5633 -0.5256 0.0951 1.1862 -1.6805 -1.3805 1.2497 -0.4152 -1.331 0.4027 1.6203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6ED3300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.8151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10730089 88 17913239519155057998 10967382 1 18410575071778196514 11132069 177 18339916030961469120 11458722 379 18410865330416779902 13618510 140 18409449223453198558 13897977 150 18337670815485655233 14178342 30 17907570338143936992 1420 336 18121781891844499802 14251711 518 18192988214795791363 14251717 144 18410288078079857397 14251745 187 18342169016228397776 15006816 218 18340489950076884486 15196674 1 18410573985151451137 15775835 57 18410862052913653584 21249577 28 18410008840475022842 21249577 43 18410013242811232970 2334 1 18410576227124399145 23463225 33 18407759218236351264 23559900 14 18198911491011338532 2748010 2 18337958998863743598 2897 32 18409730642563718301 44154327 71 18338240349470980025 57005193 9 18337378405195232828 66348 1 18337954613686251659 8199 65 18409729521709129280 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 288.11 5.52 3.15 0.72 0.07 0.9 0.01 -1.11 0.04 0.03 0.01 -0.04 -0.07 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.297 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.15 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 14 0 0 0 0 0 0 0 1 1