356 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 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 24 25 26 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 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 -0.6084 0.632 -1.9251 1.9162 -3.1635 3.1566 -4.4429 4.4352 -0.5822 -0.5814 0.6221 0.6044 -1.9307 -1.9737 1.9126 1.9522 -3.1698 -3.132 3.1575 3.1369 -4.5183 -4.48 -5.3163 5.3093 4.4807 4.5011 -0.4286 0.4677 0.3534 -0.3646 -0.5416 0.5275 0.281 -0.2948 -1.0768 -1.0883 1.1178 1.1188 1.0354 0.979 -1.0331 -0.9984 -1.2275 -1.1542 1.2109 1.1437 0.8815 0.9564 -0.377 0.3628 -0.9684 -0.8974 0.0387 0.0288 0.0307 0.0134 -0.0336 -0.0351 -0.0264 -0.0166 0.9233 -0.8377 0.9119 -0.8533 -0.8287 0.9306 -0.8562 0.9079 0.8214 -0.9419 0.8221 -0.9415 0.8858 -0.8871 -0.0729 -0.053 -0.8784 0.8948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000016400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -5.6046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575093263569505 14325111 11 18410575093263601995 17834076 25 16877662357402332629 190213 19 15985108521782972158 20645477 70 18200031733454378383 20719005 15 18410573989446444419 22485316 2 18131066039180505990 23402539 116 17489862722498276925 42788 4 18410575088979197196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 164.64 9.06 0.79 0.62 0.09 0 0 -0.05 0.17 0 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 281.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 111.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 44 45 6 43 18 8 13 39 16 14 7 33 22 19 11 4 36 28 34 32 2 25 17 3 42 5 15 29 41 37 20 35 21 40 10 26 30 24 12 27 9 31 38 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 7 hydrophobe 1 8 hydrophobe 3 1 3 5 hydrophobe 3 2 4 6 hydrophobe 8 0 0 0 0 0 0 0 1 1