91466 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 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 17 4 11 12 7 8 17 5 6 19 7 9 20 8 10 21 13 22 23 24 14 25 26 15 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 18 39 40 18 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 6 5 19 2 1 5 4 7 9 20 1 1 6 4 10 8 21 2 1 7 3 5 13 22 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 30 31 32 33 34 35 36 37 38 39 40 41 42 -3.0029 2.1304 -1.3679 1.3888 0.2118 0.8459 -0.9574 -0.2897 0.7621 1.9775 2.6507 3.2491 -2.1202 1.5507 2.7856 -3.3562 -2.6837 -3.7745 2.0802 -0.1866 0.4336 -0.6094 -0.6804 0.0541 -0.0304 1.4291 2.6467 1.5797 3.4119 3.138 3.7547 3.9944 -2.3484 -1.8512 1.9999 0.8818 2.1885 3.6575 -4.1666 -3.1473 -4.0641 -4.6462 -2.2721 0.2918 -0.6363 0.0748 1.0736 -1.3663 0.7849 -1.6151 2.5072 -2.3855 1.6666 -0.6578 1.7607 2.7164 -2.1116 1.2998 -1.0862 -0.0448 0.2324 0.9434 -1.5019 0.9205 -2.6288 -1.5548 3.2563 2.6823 -2.3294 -3.4066 1.8418 1.8121 -0.5008 -0.4876 1.8433 2.7624 3.7164 2.6772 -2.3457 -2.7754 2.025 1.2298 0.038 -0.4062 0.2733 0.5156 0.0105 -0.7475 -0.9091 -0.8509 0.082 0.147 -0.8192 -0.6722 0.6061 0.6467 -0.1432 0.4667 0.5907 0.6013 0.1495 0.0529 -1.5894 -1.9262 -1.8609 1.1144 0.0047 1.1859 -0.9044 -1.6741 -1.5405 -0.6485 -0.1661 1.578 1.6075 -0.1418 -1.2135 0.2089 0.4616 1.3342 1.4799 0.6176 0.4697 1.6755 -1.0013 0.6104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001654A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410856542491588445 1100329 8 15095641668613055265 11132069 177 18338508617502402890 11680986 33 18411141329188758167 12011746 2 18411134723555417996 12251169 10 18411695461331649858 12382932 28 18267302028052298298 12553582 1 18266466399199494327 12633257 1 18337382734643496186 12696612 119 18410577292313205436 12716301 132 17539668228277510352 13132413 78 18412545384004829308 13140716 1 18338235942644766954 14178342 30 18410290354328232401 14223421 5 18337670914122151579 15442244 35 18410856512600923249 16945 1 18339079396922644543 17492 89 18339079393013779827 17804303 29 18338804390156158063 17990270 104 18410295817410458154 19591789 44 18338517568683954044 20510252 161 17547570379807454266 20559304 39 18336553805876213877 20588541 1 18196088833433187454 20905425 154 18340778151019710695 21501502 16 18411140255357360781 21524375 3 17768537436218699196 22721475 48 18265618675882145988 23184049 29 18409452487929127727 2334 1 18410014316563788551 23388829 49 18124305266788110663 23402539 116 18053367813185022151 23463225 33 18408322168284588204 23557571 272 17624427381193778382 23559900 14 18412819205217832801 2748010 2 18338515227187987790 43471831 8 18120937471077453296 5104073 3 18410864261418238819 5939293 188 18412823560499352168 7364860 26 18341618139306706372 7832392 63 18268996392925000307 81228 2 17617960040248950958 84936 31 16486127271874218198 8809292 202 17977948977751943326 9709674 26 18412827988790294231 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 5.51 3.11 0.91 2.99 0.49 0.09 -1.27 -1.39 -1.08 0.04 -0.32 0.08 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 752.194 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 11 0.27 12 0.27 17 0.57 18 0.06 2 -0.81 3 -0.66 4 0.27 7 0.3 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 6 2 4 5 9 11 14 rings 6 2 4 6 10 12 15 rings 6 3 4 5 6 7 8 rings 6 3 7 13 16 17 18 rings 18 4 4 0 0 0 0 0 1 1