12329 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 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 9 11 10 12 9 10 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 1 1 1 1 2 2 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 25 26 4.192 -4.2155 3.3317 -3.2853 0.6641 -0.6738 1.8626 -1.8706 3.1898 -3.1862 5.5141 -5.5229 0.7237 0.7085 -0.738 -0.709 1.8618 1.7867 -1.879 -1.7941 6.2149 5.761 5.5998 -6.2499 -5.7327 -5.61 0.7598 -0.7406 -1.3779 1.3686 -0.3895 0.3604 0.5595 -0.5861 -0.1627 0.1487 0.2234 -0.1636 -1.0333 -1.0542 0.9952 1.0342 1.1771 1.2147 -1.2138 -1.2308 1.0592 -0.3638 -0.388 -0.9768 0.415 0.4658 0.0779 0.0904 -0.0283 -0.0327 -0.1263 -0.1248 -0.1001 -0.0795 -0.0246 -0.005 0.1894 0.1635 -1.0126 0.7458 -1.0174 0.7408 -1.0053 0.7754 -0.9773 0.8035 0.2637 -0.7003 1.0928 0.2362 -0.7412 1.0542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000302900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.8244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18131351912367024100 114248 4 18410855473013063753 14123238 8 18410856568229724188 1420 363 18259991478276447234 14251718 22 18409166636058839667 15501527 16 18341052913770087817 17834072 33 18335422417059273852 17834076 25 14908183053285361676 18522853 276 18413672413635835225 190213 19 17748829613603151551 20279233 1 17967822647548359314 20645477 70 18271247110681734070 20719005 15 18410575093258288260 20767249 13 15646770097918376207 22485316 2 18409445886327107887 23402539 116 18411412934662990799 42 15 18408324380213831719 42788 4 18411700993339262665 449060 50 18341611538232083908 522135 26 11527952253338966780 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 12.56 1 0.6 0.03 0 0 -0.12 1.08 -0.03 -0.01 0 0 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 416.608 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 8 45 12 33 32 48 20 42 14 34 11 13 4 43 24 36 26 46 9 16 31 19 3 50 37 18 30 28 47 23 27 22 2 21 10 5 40 6 15 17 39 29 7 35 25 44 41 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 0.66 11 0.28 12 0.28 2 -0.43 3 -0.57 4 -0.57 7 0.06 8 0.06 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 12 0 0 0 0 0 0 0 1 1