5780 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 8 8 8 8 8 8 6 6 6 6 6 6 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 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 13 10 14 11 15 12 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 13 1 1 8 2 7 10 14 1 1 9 3 7 11 15 1 1 10 4 12 8 16 2 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 -1.1862 1.5483 -2.8512 1.7111 -2.8753 2.7166 -0.6183 0.7399 -1.6133 1.4925 -1.9264 2.8621 -0.4776 0.5963 -1.2666 0.8805 -2.3727 -1.0397 3.5413 3.3402 -1.2043 1.7241 -2.6655 2.133 -3.6626 2.1249 -1.794 -1.5607 -0.5745 -0.5685 2.027 1.6744 -1.029 -0.4759 0.0623 0.3096 1.0995 0.8299 -1.7454 0.1596 0.5674 1.1525 0.6461 1.666 0.0103 1.3994 -1.2399 -2.1366 -1.2098 -0.0481 1.5208 2.4038 -1.0345 -0.8896 0.8131 1.7691 -0.0841 -0.9156 0.0283 -0.4352 0.4716 0.6577 -0.6047 0.2238 0.8459 -1.3151 1.3794 0.9952 -1.4949 -0.8987 -0.0327 1.0282 -1.8327 -0.1258 1.5255 2.474 0.18 -0.6637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000169400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.7866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100427 49 17403453464985907793 12932764 1 18202279255559186162 13380535 21 17988098784062151366 13839132 238 18335708212672844429 14251711 518 18191298493062583940 14648413 74 18193004728839172631 15775835 57 18265058118384153792 16945 1 18200864201332162191 19973954 147 18337958874462809229 20653085 51 18340209570627914625 21028194 46 18342458179238759544 21040471 1 18130496474861345754 21922407 69 17823396361874256714 230 275 18124864664882725305 23235685 24 17917715729100475201 369184 2 17168131360761081123 5084963 1 18271253724609271955 81228 2 17412446310254808671 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 4.4 1.8 1.14 0.06 0.25 -0.23 2.14 -0.23 0.46 0.58 -0.37 -0.23 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 398.003 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 19 15 20 13 4 17 23 24 11 9 22 10 18 5 3 26 6 2 16 14 12 21 8 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 12 4 4 0 0 0 0 0 1 1