5310967 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 7 7 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 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 4 8 18 10 12 4 5 13 14 15 16 6 17 7 19 9 10 20 21 22 11 23 24 12 25 26 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 3 17 6 19 7 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 -4.6503 3.0461 -2.3304 -3.2889 -0.9196 0.0894 1.4862 -5.5708 2.506 1.7866 3.8152 4.0303 -2.6204 -2.3941 -3.2452 -2.9735 -0.7563 -4.9442 -0.1093 -5.304 -5.5951 -6.5821 2.3107 1.0389 4.6413 5.0331 0.2085 -1.487 0.6611 -0.3134 0.1439 0.7893 0.3261 -0.6965 1.2155 -0.9967 0.7486 -0.5993 0.8017 1.6453 -1.2885 -0.4601 -0.7884 0.3325 1.737 -0.8223 -1.6787 -0.2796 2.2686 -1.7564 1.4186 -1.0133 0.0077 -0.149 -0.6395 0.0434 -0.6054 0.0006 0.0476 0.6811 0.3177 -0.1774 0.3555 0.1175 -1.6883 -0.1582 -0.4586 1.0843 -1.1381 -0.9607 0.4961 1.7355 0.1977 0.6462 0.4998 -0.3758 0.5643 0.1355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005109F700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.6372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 17846501456159794793 12032990 46 18334294236408791364 12932764 1 17346018026898795388 13922767 16 9223228550982970630 14123238 8 18333169483622051101 14252887 29 18341337720802409631 14455015 7 18335425638416828835 15477762 27 18334013870061040324 17834072 33 18130783508084763879 20279233 1 17894917329802589123 20432913 95 18408610262243758739 20645477 70 18341047423947295886 20724930 31 18113901567580635205 21119208 17 11674876701939457329 212847 35 12391517481486404202 22485316 2 18335698343307502975 23048698 100 17846501439101102025 23402539 116 13623520264968227639 23557571 272 17313378994020991637 26918003 58 18410854365328207009 3060560 45 11386364820925846352 33824 294 18408321073279379258 42 15 18411703175478048173 449060 50 18410571833436490317 5104073 3 18340199674881139520 522135 26 18272089392100801548 77779 3 18410575067857970501 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 10.51 1.2 0.74 12.41 0.14 -0.01 2.02 2.17 -0.91 0.01 0.24 -0.02 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 472.388 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 7 14 2 17 18 16 22 20 3 23 19 25 21 4 13 8 24 11 15 5 10 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.9 10 0.16 11 -0.15 12 0.16 17 0.15 18 0.36 19 0.15 2 -0.62 23 0.15 24 0.15 25 0.15 26 0.15 3 0.14 4 0.27 5 -0.29 6 -0.18 7 0.03 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 1 2 acceptor 6 2 7 9 10 11 12 rings 12 0 0 0 1 1 0 0 1 1