324101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 12 12 13 14 15 9 19 10 21 11 20 13 22 14 16 8 9 10 11 12 14 15 16 13 17 15 16 18 1 1 1 1 1 1 1 1 2 2 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 1.0969 -1.5574 0.8125 -3.9569 3.3086 3.2041 -0.2348 -0.2794 0.9457 -1.5376 0.8368 -1.5922 -2.7214 2.2134 -2.6958 2.1576 -1.6387 -3.6465 2.0477 1.7341 -0.6542 -3.8259 2.7014 2.7343 -2.9376 -1.3311 1.0979 -1.511 0.6891 -0.8051 1.3398 1.3872 -1.558 -1.4586 -0.7317 0.5765 0.7092 -0.9026 -2.5385 1.2206 2.8934 -3.247 3.0342 -2.2909 0.2554 -0.442 -0.0727 0.2287 0.2583 -0.2635 -0.0196 -0.0114 0.1052 -0.1379 -0.0618 0.1003 0.1079 0.1063 -0.0548 -0.0984 0.203 -0.1717 0.3279 -0.1069 -0.6334 0.3175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004F20500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.4887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18338513045339540740 10967382 1 18266740370841860963 11132069 177 18410851049223174785 11206711 2 18337114462385749199 11471102 20 18411133654266959535 11471102 22 18191040086507863603 12032990 46 18340493278940464790 12382932 28 18196083344354226514 13140716 1 18267861688419571304 13897977 150 18410569574631709237 14251717 144 18268424814583014303 14790565 3 18121516896600184589 15196674 1 18410856555350103531 15219456 202 18410290307183578261 16945 1 18411133679588253383 17844478 74 18261683618471783665 193761 8 18194399996204611185 20510252 161 18342738528670600144 20588541 1 18267307719005297802 21501502 16 18410014295189094281 22721475 48 18410300202635247433 22802520 49 17554900870858556950 2334 1 18411417306617898880 23463225 33 18336264634260138417 23559900 14 17982170016599115622 2748010 2 18411976927966436636 528886 8 18267580384888234819 54173680 148 18050288059519563002 7364860 26 18270401727683491072 8809292 202 18261962846927761283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 294.06 4.79 2.82 0.61 0.81 0.42 0 -0.91 -0.17 -0.26 0.1 0.02 0.03 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 0.08 11 0.09 12 -0.15 13 0.08 14 0.56 15 -0.15 16 0.56 17 0.15 18 0.15 19 0.45 2 -0.53 20 0.45 21 0.45 22 0.45 3 -0.53 4 -0.53 5 -0.57 6 -0.57 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 7 8 10 12 13 15 rings 6 7 8 9 11 14 16 rings 16 0 0 0 0 0 0 0 1 104