26229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 5 8 12 19 12 6 7 9 13 10 14 12 15 16 11 17 11 18 1 1 1 1 1 2 2 1 1 1 2 1 1 1 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 19 4.6329 -1.0943 -4.1768 -3.6259 0.2332 0.7713 1.0556 -1.9756 2.1318 2.4163 2.9544 -3.3228 0.171 0.6418 -2.0952 -1.6147 2.5389 3.0451 -5.0656 0.3614 -0.4617 1.0496 -1.1404 -0.271 1.0151 -1.3616 0.6011 1.2106 -1.1662 0.12 0.0431 1.8869 -2.3657 1.2711 1.1421 2.2176 -2.0254 0.7129 -0.4421 0.5571 -0.4843 -0.1872 0.3256 0.371 0.0428 0.1969 0.1336 -0.1945 -0.1491 -0.1697 0.6139 0.0059 1.0546 -0.6867 0.1778 -0.4137 -0.7275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000667500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.9736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408600392166494497 11062470 55 17894352176657467204 11401426 45 18342735226399528560 11471102 20 18411135810124173300 12932764 1 17131822171165730417 13380535 76 18408889555271958074 14325111 11 18410572903109836465 14576447 43 18129933580832449839 14911166 2 18341621429868781772 14993402 34 17775568632731723060 18186145 218 18273500078319841593 190213 19 17561082509844434913 200 152 17989486320781394881 20201158 50 18409732845966382698 20606313 2 18410292506233389500 20645477 70 18341329972871662791 20711985 327 13758352288960131067 21119208 17 17989205940868454981 21293036 1 18342742927133407006 23402539 116 17894905235311814084 23402655 69 18340203003612603581 2748010 2 17981055416249406112 4990 188 18131360708713228324 93112 12 18412822486910353029 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 231.22 7.82 1.32 0.69 2.89 0.14 0 -0.92 -1.82 -0.11 0 -0.04 -0.03 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.245 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 3 9 5 6 2 4 8 11 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 -0.15 11 0.18 12 0.66 13 0.15 14 0.15 17 0.15 18 0.15 19 0.5 2 -0.36 3 -0.65 4 -0.57 5 0.08 6 -0.15 7 -0.15 8 0.34 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 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 1