70566942 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 16 7 23 8 24 11 25 15 26 6 8 9 7 10 12 13 11 17 14 18 16 15 19 16 20 15 21 22 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 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 -0.7407 0.6985 3.7318 -4.7696 0.8114 -0.6331 -1.3613 1.4299 1.5846 -1.2951 2.9766 -2.7515 2.8219 -2.6851 -3.4134 3.5952 1.1067 -0.7437 -3.321 3.3179 -3.1951 4.679 -1.4098 1.3029 3.1415 -5.1098 -0.0766 2.4759 -2.1295 -0.3646 0.0749 -0.0393 -0.1104 1.3248 -1.0861 -0.0773 -0.997 -0.2193 1.414 -0.1859 -0.257 0.2531 -2.0636 -0.0228 -0.2753 2.3808 -0.2149 0.3288 -0.1377 3.2377 -2.9023 -0.4022 -2.2543 0.0981 0.1185 0.2659 0.1273 0.1471 -1.0406 0.1035 0.1322 1.3744 0.1134 -1.0008 0.0847 1.4142 0.2265 0.0899 0.1505 2.3103 -1.9254 0.0661 2.3732 0.0753 -2.9574 0.0808 0.1359 -0.6446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434C41E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18262240035695818188 11471102 20 18408323306651381784 12236239 1 17703793634440698602 13296908 3 18334853879490504754 13538477 17 17346030190298691447 13581323 91 16343703226928224115 14144814 61 17632298986003208880 14993402 34 17775573060574213596 15219456 202 17967527990989780948 15375462 478 18059861649154648753 15669948 3 16343414128352979796 15775835 57 17632300124185633033 16945 1 18338236071863063728 17844478 74 17821726134860241404 1813 80 18058183730513674142 18175812 5 17749392615143789595 19049666 15 17750219331776034572 19422 9 17989204871358489647 200 152 18343298171915603355 20201158 50 18040435490499686634 20279233 1 17676206892031819490 20361792 2 18342450409721983902 20645476 183 17774440628364797695 20645477 70 18409164389875820606 22802520 49 17314213476317954838 23175994 123 18259990340379087068 23557571 272 16805318894958118588 23559900 14 16588017983997288090 2748010 2 18266164047025236644 3286 77 18333168366751368471 474 4 17771050881351325184 69090 78 18114460162727804331 77492 1 17775567563005304336 8272917 22 18271253733389097543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 305.8 6.8 1.53 1.25 1.98 0.36 0.37 -1.74 -0.72 -1.9 -0.09 1.01 -0.06 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 672.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 3 5 6 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 25 0.45 26 0.45 3 -0.53 4 -0.53 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 3 donor 1 4 donor 6 5 8 9 11 13 16 rings 6 6 7 10 12 14 15 rings 16 0 0 0 0 0 0 0 1 99