2247379 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 19 19 19 17 18 20 8 8 17 20 28 18 20 29 11 12 13 15 11 16 19 12 21 14 22 17 18 16 23 24 25 26 27 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 -3.2488 -0.6136 -5.1459 3.1544 4.754 -4.1798 -2.8807 3.5955 0.636 3.1999 2.7529 1.4632 -0.7244 -1.8184 1.0676 2.3573 -3.1219 -1.683 4.5759 -4.14 1.0895 -0.7838 0.4206 2.6877 4.7246 5.3501 4.7339 -5.0916 -2.8343 -1.6082 0.7822 1.5091 1.862 1.3195 -0.0446 1.134 1.1697 -0.9523 -0.6141 0.1803 0.0103 -1.1325 -0.4791 -1.7488 -1.5786 -0.7826 0.5226 -0.4578 0.9089 0.6156 -1.8735 -2.5039 -2.207 0.5275 -0.7009 -1.1711 -0.2208 1.8269 1.8887 -1.2898 -0.9204 1.8095 0.4074 0.4774 -1.0895 0.862 0.2285 -0.7722 0.2836 0.787 0.7588 0.3432 -0.8211 -1.3245 0.9894 -0.7461 -1.3344 -0.5377 1.6098 1.553 -1.26 -2.1474 -1.7883 -0.599 -2.1542 0.8906 -1.8316 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00224AD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 16081092606018229619 10366900 7 18340208492432971877 10498660 4 17968100793682764085 10646746 165 18113339691237325102 11132069 177 17748829596702837847 11471102 20 17918277545704769482 11543360 7 17703495645847498007 11615757 297 17418094304102294751 12236239 1 15841554041824973582 12403259 415 18410585006327825994 12596602 18 15502668121346883564 12730499 353 18342461417691911239 12969540 114 18338502068025306767 13214271 11 18260546753550558975 13583140 156 18335413582586281538 13631057 29 14059288724514151930 13760787 5 16845579707583964235 14115302 16 15482659174447954174 14341114 328 16443065027969056372 14739800 52 17169842308877573356 15219456 202 18411984663002251942 15375358 24 18334853905402661957 18186145 218 17846785126329056166 19050596 39 15791733005243505401 19422 9 15985107405107520487 19862831 5 16343979208673411807 200 152 17060059203109958483 20612939 158 17561366180098144604 20645477 70 17846503603865268358 21033648 29 18411416236875896896 21065201 7 17822019700186071875 231179 274 18413107273301645714 23402539 116 17821734944054787710 23557571 272 18115041765555308779 23559900 14 17968104053779596262 23598291 2 16056610815383639634 25 1 17846781849400774250 3060560 45 17775283833788169742 3082319 5 15841550786192128010 341906 21 17748824111771287389 474 4 17346023593571836024 495365 180 18270949159650981739 5104073 3 17895758379452883953 573450 72 16660363705567952747 633830 44 17059798665961730771 77492 1 15913333463600126859 90316 7 16370996391359078045 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.3 9.6 1.69 1.5 2.21 0.11 -0.19 3.4 1.16 -0.9 -0.19 0.38 0.02 2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 799.691 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.57 10 -0.14 11 0.13 12 -0.15 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.62 18 0.62 19 0.14 2 -0.57 20 0.69 21 0.15 22 0.15 23 0.15 24 0.15 28 0.37 29 0.37 3 -0.57 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 14 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 14 17 18 20 rings 6 9 10 11 12 15 16 rings 20 0 0 0 0 0 0 0 1 5