57387013 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 17 16 16 7 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 2 2 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 16 6 8 13 18 6 7 6 9 10 8 11 12 14 19 15 20 16 21 17 22 14 15 23 24 17 25 26 27 28 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 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 6.1165 0.7269 -5.896 0.945 -1.3544 0.0798 2.2336 2.3185 -2.1617 -1.9328 3.4283 3.5532 -4.1255 -3.5473 -3.3183 4.661 4.7203 -6.4469 -1.7746 -1.3248 3.3775 3.607 -4.1566 -3.7512 5.6798 -7.5297 -5.9677 -6.2137 1.395 -1.6798 0.5574 0.8857 0.0568 -0.1009 0.3764 -1.0163 -1.0181 1.2843 1.1288 -1.6805 0.362 -0.8656 1.437 0.4742 -0.9124 -0.684 -1.99 2.1357 2.2124 -2.7626 -1.7128 2.401 -1.4213 -0.6032 -0.5139 -1.693 0.0315 0.0602 -0.2693 -0.0922 -0.1083 -0.0572 -0.022 0.067 -0.4802 0.2149 -0.0328 0.1456 -0.2062 -0.5293 0.1659 0.0449 0.1329 0.9348 -0.7708 0.511 -0.1016 0.2144 -0.8343 0.422 0.1934 1.0619 1.9028 0.5855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BA80500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.2945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114179782999370192 10354089 29 18335140899407157588 10968037 39 18413106182527561133 11287383 113 18040719173311009857 12107183 9 17620476805021479426 12236239 1 18342455924459946349 12730499 353 18410862057673201978 12916748 109 18412830174685554456 13073987 5 18337390448299413777 13167823 11 18411978031488402902 13533116 47 17703791375599617974 1420 363 18260554415919869139 14251732 16 18335704974700019955 14251764 18 18335134298322018154 14341114 176 18409735049321561215 14528608 73 18341330067829999948 15048467 5 18413106169031015205 15196674 1 18411135792648872500 15536298 74 18342455916123388302 17834072 33 18341890792304481662 1813 80 17095528361626760220 18335252 98 18334864952233075579 200 152 18272365361203758213 20645477 70 18340486656254057222 21065198 48 18341896234043999944 21267235 1 18340212907522364406 21652331 79 18410291393509929189 220451 1 16988842778633171951 23402539 116 18272643575820263239 23402655 69 18343579651261127894 23557571 272 13829861200757235537 23559900 14 18272079556441454400 26918003 58 18113339717513407803 29717793 49 17846780672532126294 300161 21 18411973667880537180 3004659 81 18338517444177368662 335352 9 18410294710448320550 34797466 226 17489313009781949908 350125 39 18412544314653210353 3545911 37 18411138043428123868 4073 2 18041002872664568610 4214541 1 18340204098718520085 4340502 62 17022618680748488338 4463277 17 18412545401464188761 474 4 18113621218196832940 5104073 3 18338796706528283545 542803 24 16845854585601522081 77779 3 18412543184954985558 9709674 26 18413393124534091614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.02 14.59 1.66 0.72 4.97 0.17 0.03 -2.45 1.37 -0.98 0.05 0.44 0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.23 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.33 4 -0.57 5 0.05 6 0.33 7 0.23 8 0.04 9 -0.15 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 5 1 18 hydrophobe 1 4 acceptor 5 2 4 6 7 8 rings 6 5 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings 18 0 0 0 0 0 0 0 1 1