532065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 11 5 11 15 6 7 8 13 9 14 10 16 10 17 12 18 19 1 1 2 1 1 1 2 1 1 1 2 1 2 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 -4.5451 4.2329 -2.1659 -1.1501 0.2093 1.1424 0.6357 2.5016 1.995 2.9279 -2.2249 -3.5588 0.8247 -0.0241 -1.3734 3.2284 2.3287 -3.4689 -4.0551 0.0215 -0.446 -1.4063 0.716 0.4225 1.4567 -0.9052 1.1633 -1.1986 -0.1644 -0.1797 0.5203 2.496 -1.7596 1.7085 1.9681 -2.2319 1.609 0.2121 -0.9714 -0.2182 0.2782 0.2167 0.1063 0.0315 0.0714 -0.0781 -0.0383 -0.1131 0.303 0.4119 0.0577 0.1258 0.2391 -0.1363 -0.0652 0.3982 1.3362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00081E6100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.8113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343025484283653140 11062470 55 17022624169246972694 11401426 45 18410289224962576536 11471102 20 18410009944487502236 124424 183 18114180826127439459 12500047 106 17385441033751016683 12932764 1 17023173959531375481 13380535 76 18411420609358526979 14144814 61 18411985736965485913 14251717 144 18413666902976393359 14325111 11 18338520849353048984 14911166 2 18408604751252098103 14993402 34 18202002131263027118 16945 1 18410583868129720664 18186145 218 18186801379130716401 200 152 17989200452301040837 20201158 50 18410014316632418699 20279233 1 18260550030394224067 20645477 70 18410856546786958654 21119208 17 18410855460328634959 23402539 116 18059851736697326421 23402655 69 18340761555841345261 2748010 2 18194127549275524080 3248919 1 17346333608284292763 581208 293 18341326760130155832 8809292 202 18187937208569736322 93112 12 18336264626023599261 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.7 7.43 1.32 0.72 4.31 0.01 0.07 -0.26 1.47 -0.51 -0.05 0.47 0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 466.69 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.29 10 0.19 11 0.57 12 0.35 13 0.15 14 0.15 15 0.37 16 0.15 17 0.15 2 -0.19 3 -0.57 4 -0.55 5 0.12 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 2