8293 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 29 16 16 15 8 8 8 8 8 7 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 5 6 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 7 8 9 10 3 4 5 6 11 16 17 22 23 12 13 14 15 14 18 15 19 20 21 24 25 26 27 28 29 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 27 28 29 -4.0356 2.8796 2.9477 1.7528 4.2578 2.9592 -4.2217 -4.6577 -4.497 -2.3216 0.4092 -1.4299 -1.844 -0.0608 -0.4748 4.4475 3.8893 -1.7806 -2.5207 0.5999 -0.1067 -4.7572 -5.053 5.3576 4.5618 3.602 3.9422 3.5551 4.8818 -0.1887 -0.4268 -0.1149 0.772 0.6843 -1.4226 -1.4439 1.0285 -0.4081 0.0964 0.5492 -0.976 1.3959 -0.7488 1.6229 2.0464 -2.4658 -1.9968 2.2451 -1.6074 2.6362 -1.356 0.3341 2.4052 2.1499 2.6464 -3.0943 -3.076 -2.0552 0.1822 2.1588 0.2348 -0.4087 -0.3101 -0.7333 0.8964 0.6843 -1.4482 0.0071 -0.2713 0.0381 -0.1636 -0.1014 -0.3032 0.0349 -0.4969 0.1618 -0.1972 -0.0815 -0.4372 -1.7467 -1.8904 -0.4522 1.1166 -0.3106 -1.3893 0.3457 -0.2933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000206500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12032990 46 18335990804694538247 12932764 1 17060044948382482964 13675066 3 18333736827284883181 13760787 5 18412261718700033053 13955234 65 18343301475183408090 14252887 29 18334584559355579576 14289901 80 17988921175941520865 15196674 1 18410859845601143823 15375358 24 18260547865757041666 15536298 74 18411421687442394846 17834072 33 18201720686440790692 18186145 218 17748828496996128559 200 152 18131062745642008765 20281475 54 18201712968426738375 20510252 161 18412827949724177577 20645477 70 18407757028003678894 22485316 2 18343022194333449301 23402539 116 18202280312385106037 23559900 14 18410856521454686414 3286 77 17346026780147509874 34934 24 18263076764007430900 449060 50 18410014381262630508 474 4 17386574712155193612 5104073 3 18410297982026386489 5374978 207 18334290959617854416 633830 44 18336263453460786087 7364860 26 18412546501292230332 9709674 26 18334863830866711946 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 327.07 10.07 1.95 1.17 3.1 0.18 0.56 0.66 0.21 -1.95 -0.28 -0.45 0.3 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.451 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 24 10 7 25 21 19 32 27 18 17 20 23 31 14 9 22 1 8 13 4 29 28 36 35 26 34 3 30 33 16 15 6 12 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.45 10 -0.01 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.42 23 0.42 3 1.49 4 -0.35 5 -0.55 6 -0.55 7 -0.65 8 -0.65 9 -0.98 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 7 acceptor 1 8 acceptor 1 9 donor 6 10 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 1