8479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 18 9 16 17 7 8 10 12 11 13 10 11 14 15 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.1338 2.6006 2.5711 2.5426 -3.8109 0.3883 -0.3078 -0.3101 -2.4008 -1.7023 -1.7046 0.2153 0.2102 -2.2335 -2.2375 -4.3162 -4.3175 2.3194 -0.0025 0.0043 1.2595 -1.2691 0.0032 -0.0007 1.208 -1.2079 0.0022 1.2095 -1.2065 2.1601 -2.1615 2.1579 -2.1538 0.8791 -0.8718 0.7926 0.0889 -1.478 0.6676 0.6763 -0.046 0.0473 0.0363 0.0263 -0.0169 0.0042 -0.0058 0.0453 0.0267 -0.0052 -0.0232 -0.0589 -0.0661 -1.9994 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000211F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18338228375117963817 12032990 46 18411426128681425331 12524768 44 18273217529474608852 12897270 3 18412267237384848598 12932764 1 18410576188506597269 14325111 11 18410852149019755929 15310529 11 16732982033276912917 15775835 57 18408044009122811472 16945 1 18409731768119358945 18186145 218 18272371945209560769 20201158 50 18060704978836393718 20645464 45 18131062762178260608 20645476 183 17895207639458878103 21040471 1 18337392630110982476 23402655 69 18195507218491479797 23552423 10 18189618430541409669 2748010 2 18122905597286661823 3248919 1 17131832066517185731 369184 2 18411693292410088563 5084963 1 17822571594988092324 7364860 26 18341891875338009562 8030462 33 18261397736642420838 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 207.64 4.8 1.4 0.81 0.72 0 -0.19 -0.01 -0.12 -0.05 0.16 -0.57 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 420.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.9 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 18 1 1.49 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.4 17 0.4 18 0.5 2 -0.68 3 -0.65 4 -0.65 5 -0.9 6 -0.01 7 -0.15 8 -0.15 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 4 1 2 3 4 anion 6 6 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 1