3220 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 8 8 8 8 8 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 16 17 18 19 20 20 20 13 28 10 11 15 29 18 30 7 11 12 10 13 9 10 15 11 16 14 21 17 17 20 19 18 22 23 19 24 25 26 27 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 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 -2.5416 0.0183 -0.0087 2.5792 4.8713 -1.2715 -1.2646 1.2816 1.2745 0.0122 -0.0023 -2.4886 -2.4746 -3.6921 2.4986 2.4845 -3.6851 3.6949 3.702 -4.9881 -2.5081 2.4921 -4.6224 4.6533 -5.295 -4.9047 -5.7781 -1.6543 3.5126 4.6814 2.6359 2.5369 -2.8071 2.6101 -1.5356 -0.8267 0.5697 0.5569 -0.8395 1.3126 -1.5823 -1.5188 1.274 -0.813 1.249 -1.5439 0.5803 -0.8502 0.5433 -1.5513 -2.606 -2.6312 1.1321 1.0702 -1.7715 -2.4936 -0.9665 3.0245 2.8827 -2.4895 -0.0003 0.0002 0.001 0.0012 -0.0011 0.0003 0.0001 0.0005 0.0003 -0.0003 0.0007 0.0002 -0.0006 -0.0001 0.0005 -0.0004 -0.0009 -0.0008 -0.0003 0 -0.0014 -0.0005 -0.0033 -0.0004 -1.0273 0.5522 0.4835 0.0018 0.0011 -0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18338508647424982939 10608611 8 18410571786139043909 10616163 171 18339643330634852415 10967382 1 18266740383848238053 1100329 8 16897082734794048186 11132069 177 18411694374636365176 11471102 20 18410007779702704742 11680986 33 18190747637652328035 11806522 49 18409447020472683247 12032990 46 18410857659162012327 12236239 1 17845939645369966175 12403259 226 18410569587115963756 12403260 363 18410851062081689675 13140716 1 18340205193740125504 13288520 33 18340208492739063374 13862211 1 18410569591453401891 14790565 3 17111296762987747973 15196674 1 18410856559650391045 15230672 131 13290523891980396643 15442244 35 18410855443249050960 15536298 74 18342457071200442104 16945 1 18122063362420793543 17492 89 18338797819010130835 17802600 8 18410853265410488003 17804303 29 18411704270246322292 19591789 44 18410855460165468327 200 152 18202557398179280327 20028762 73 18201715206337847991 20510252 161 18343865519562329049 21267235 1 18410864260521906767 21501502 16 18410579478446563561 221490 88 18336271231535737466 2334 1 18410855490198383013 23366157 5 18041278872370242652 23402539 116 18342449327037154862 23463225 33 18409449184888170092 23559900 14 18413101767127451776 238 59 15587627049950036645 2748010 2 18410572885639907948 2871803 45 18334850632722179807 3286 77 18335137596455929558 335352 9 18194402195180543812 350125 39 18410578383251099545 4214541 1 18410573946607723137 474 4 17241616202886910844 5104073 3 18411699880784523881 69090 78 18342454884814519407 7364860 26 18341331210143776312 8809292 202 18333455347797148515 9709674 26 18411425015810421374 9981440 41 17470727071495432648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 7.97 2.76 0.59 0.69 0.77 0 -2.38 0 -0.07 0 0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.5 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 27 1 -0.53 10 0.4 11 0.4 12 -0.15 13 0.08 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.09 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 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 7 12 13 14 17 rings 6 6 7 8 9 10 11 rings 6 8 9 15 16 18 19 rings 20 0 0 0 0 0 0 0 1 135