70129335 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 27 28 8 8 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 14 14 14 13 28 13 5 6 7 8 9 10 11 12 8 15 9 16 17 18 13 19 20 21 22 23 14 24 25 26 27 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 11 12 14 24 3 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 27 28 5.0212 3.3102 -1.362 1.3608 -2.782 -0.6456 -0.7169 0.7158 0.6445 2.8165 -3.1883 -3.6961 3.7053 -5.1834 -1.1315 -1.2553 1.2629 1.1363 3.0922 3.0376 -3.3058 -2.4259 -4.1207 -3.3312 -5.5018 -5.5627 -5.655 5.5959 -0.1282 1.0185 0.0581 -0.4226 0.3078 0.7954 -0.9198 0.5552 -1.1602 -0.6787 1.7092 -0.6827 0.1668 -0.6186 1.5589 -1.5015 1.1373 -1.9224 -0.4813 -1.7344 2.3511 2.1526 1.7205 -1.6629 -1.2409 0.3936 -1.0075 0.4197 0.0923 1.0473 -0.0588 -0.4297 0.1339 -1.0016 0.6985 -1.187 0.5131 -0.6277 0.5538 -0.0712 0.263 0.0741 -1.6044 1.4431 -1.9239 1.1117 -1.6706 -0.4283 -0.3252 1.2048 1.1247 -0.3785 0.9159 0.2284 -0.8342 0.6683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E16B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.2468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 16805328803083614772 11132069 177 18114465569774728989 11401426 45 17821725044413236863 11806522 49 18335138730596515639 12119455 92 18202276983795838774 12251169 10 18186801413443007916 124424 183 14923946751888418669 13690532 89 17313104167832898623 13760787 5 16443358558491426471 14289901 80 17989766687524927787 14943859 89 15267338531036095622 14993402 34 17385728010195581438 15209294 21 18263929843196853361 16945 1 17240494575960603535 17862501 102 18260827115993544395 18186145 218 18270124504502571620 18522853 276 18334861619348626285 19026448 4 17846223206761409367 200 152 18260545641517948255 20645476 183 15769765867038509332 20645477 70 13334723622937372000 21501925 9 18113621204984682133 23402539 116 18412257363846073911 23557571 272 17775012267090104809 23559900 14 17916588618308585406 265663 24 18202561782803020646 2748010 2 17171232911085244519 4072396 5 17095787867951317771 449060 50 17775284975843041278 69090 78 18343581867105939775 7495541 125 16558460997896792371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.37 8.88 1.23 0.97 0.16 0.19 -0.06 -0.32 1.24 -0.64 0.17 0.29 0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 567.183 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 9 8 5 10 6 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 0.2 11 0.14 12 -0.29 13 0.66 14 0.14 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 24 0.15 28 0.5 3 0.03 4 -0.14 5 -0.17 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 2 acceptor 3 1 2 13 anion 6 3 4 6 7 8 9 rings 14 0 0 0 1 0 1 0 1 1