5280442 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 8 8 8 8 8 6 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 7 8 12 29 10 14 30 20 21 7 10 12 13 9 11 16 17 11 22 15 14 23 15 24 18 25 19 26 20 27 20 28 31 32 33 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.349 -4.5434 -2.2084 -4.4908 5.9553 -2.4185 -1.7192 0.3692 1.8339 -1.6601 -0.1885 -3.815 -2.4145 -3.8095 -4.508 2.6498 2.4102 4.0334 3.7939 4.6054 6.4739 0.3751 -1.8728 -5.5954 2.2417 1.8015 4.6606 4.1721 -3.9583 -5.4451 6.2666 6.1218 7.5624 0.7096 -1.706 -2.9011 3.0263 0.2239 -0.5549 0.6458 -0.4726 -0.2899 -1.8118 -1.6894 -0.56 1.8517 1.851 0.6478 -1.2836 0.8775 -1.111 1.0501 0.0559 1.4407 -2.6108 2.7902 0.646 -2.1968 1.6643 -1.8866 1.9791 -2.4768 2.8407 1.5293 2.3109 1.4055 -0.0821 0.1772 0.2412 -0.2201 -0.1454 0.0525 -0.0575 0.0144 -0.0281 0.1458 0.1174 0.0718 -0.1494 -0.1302 -0.0198 -0.5746 0.4788 -0.614 0.4392 -0.1071 0.39 0.2051 -0.2356 -0.005 -0.9994 0.9179 -1.0449 0.8518 0.2363 -0.1915 1.4619 -0.1743 0.2769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18410012113245604533 10319926 262 18339063948769508186 10411042 1 17905327686837873835 10493431 412 18266747892205750961 10608611 8 18341611542363520808 11315181 36 17894911871184050652 11595378 159 17458613485371993544 12107183 9 17973714780222424266 12173636 292 18337106766210471725 12236239 1 17458340862464837058 12390115 104 18270695160076078769 12403259 415 18341058423358092492 13073987 5 18334011683743709114 13140716 1 18046636882621168155 13402501 40 18342454846370894816 13544592 145 18269567043876395422 14508225 48 18124582335793085639 14790565 3 17765159371574424025 15042514 8 18192155013238046963 15196674 1 18411138000552349382 15375358 24 18343585122880852822 16079462 125 17917982911249113712 17844677 252 18337961176818669416 200 152 17203892967806746514 20510252 161 18342178860641469907 20645477 56 18410012139009925665 20645477 70 17274551932084437142 21033648 29 17988912397350219136 21065198 57 18411418436373762754 21236236 1 18412825794103723159 21267235 1 18337117868263464819 21279426 13 18269277859338260870 21421861 104 17678165002762727890 23402539 116 18411694396121738324 23402655 69 18131348575256738404 23557571 272 18342463663959423836 23559900 14 18270956946706381360 245318 6 16665444729701080572 283562 15 18410291411644723587 2916195 48 18412821404668512224 3004659 81 18335987463975197830 335352 9 18194402195613346318 34797466 226 17916319384484553836 34934 24 18410570674206718414 350125 39 18339083799301429369 3545911 37 18342460352740066072 4073 2 18114186380612475458 4214541 1 18410856559856190824 441001 317 18410011035303648368 474 4 16879079735739829924 495365 180 17417514866170338066 5104073 3 18335141938530969610 5283173 99 18412544288867420176 542803 24 17458347455265932308 6327066 14 18116706319176437773 633830 44 18127123079056699621 77779 3 18411702067117945030 9709674 26 18342182167249985662 9981440 41 18333454226879685291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 12.59 2.47 0.67 12.37 0.06 -0.01 5.26 0.1 -2.88 0.01 0.21 -0.01 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 0.47 11 -0.14 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.36 6 0.09 7 0.08 8 0.05 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 15 rings 6 9 16 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 12