5482518 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 8 8 8 8 7 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 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 15 31 16 32 19 20 6 11 27 12 28 9 11 13 10 12 14 15 21 16 22 23 24 17 25 18 26 19 20 19 29 20 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 9 13 11 5 23 1 1 8 10 14 12 24 6 2 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 5.366 -6.067 6.9901 -6.9158 0.7177 -0.6045 2.9963 -2.9203 3.5374 -3.8564 1.6785 -1.608 3.8914 -3.4228 4.8496 -5.1772 5.2076 -4.7352 5.7848 -5.7123 2.8814 -3.4614 1.2741 -1.2299 3.4831 -2.75 0.9836 -0.8385 5.8829 -5.12 4.6357 -5.5641 -2.064 -1.7205 -0.1896 0.618 0.0585 0.3668 0.5649 -0.1416 -0.6471 -1.0712 0.8178 -0.3872 1.5006 1.0566 -0.9173 -0.8425 1.2643 1.3184 0.0319 0.3831 -1.3541 -1.9612 1.7232 -1.2821 2.4037 1.7679 -0.802 1.2182 1.9559 2.2091 -2.5706 -2.4585 -0.9648 1.1085 0.3313 -0.1729 -0.4875 -0.5399 0.1447 -0.0592 -0.4511 0.554 0.0845 -0.0233 0.8054 -0.7112 -0.4021 0.5291 0.874 -0.7558 0.2723 -0.1359 -0.9461 1.0362 0.5305 0.4649 1.2486 -1.1759 -0.9505 -1.0362 1.3642 -1.2389 -1.3599 1.4941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053A81600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.3941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339069489298581112 10299344 5 16515684437772236272 10912923 1 16200426996278660989 10968037 39 9799691506989862073 11089746 13 15410890786617896320 11315181 36 17967254213254127117 12091667 2 18202279208784057277 12236239 1 15864072074231685949 12516196 113 18410011048236328256 12616971 3 17132110247270071316 13073987 5 18130508531309299544 13167372 99 17489594415580163793 13288520 33 17894912949727146781 13533116 47 17203331074927164958 13685833 64 18411421700517285154 1420 363 18408324388729900277 14341114 176 18341617035426420705 14933364 13 18409449197878911264 15183329 4 18260545597808607504 15348495 7 18339642364129794873 17844677 252 18259990387365686820 18222031 100 16732983154047119181 18927931 339 17821451279462056555 19433438 28 18408601474250333241 19489759 90 18039870346298057177 20645477 70 18130790023671711758 21033648 29 18201139006272655049 21267235 1 17676776461521536211 21623969 137 18130793356007320142 220451 1 17561364015133849924 22061861 79 18343866601878061870 2297311 6 18113623365648858677 2303208 19 18409457976623187815 23035841 295 16950280706612691825 23081809 10 15841550777649724725 23522609 53 15575574435102684693 23536379 177 18130787845637807369 23559900 14 18335697273882018225 239999 70 18408041815064507618 2767999 5 15410895167020450865 29717793 49 14490467565703646522 300161 21 16988555831841615684 3004659 81 17603589638323198036 351380 3 16008744723282235105 3545911 37 18260828181398576381 4073 2 18261394502822535490 4325135 7 12035449432755802224 5104073 3 18058446517966243920 542803 24 15285358414118561645 59755656 215 18260266317618596587 9995097 60 18413107255715633647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 20.17 1.49 0.89 1.32 0.25 0.04 2.13 1.95 -0.31 0.02 0.05 0.05 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 65 61 43 6 39 60 4 37 7 40 5 41 2 38 42 44 3 62 27 56 54 59 36 23 21 53 63 24 26 19 68 25 72 22 35 66 73 50 70 71 52 8 46 18 58 17 33 20 67 55 69 15 49 9 51 34 16 28 32 64 48 29 31 14 57 30 47 45 13 10 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 -0.05 12 -0.05 13 -0.15 14 -0.15 15 0.09 16 0.09 17 -0.14 18 -0.14 19 0.54 2 -0.53 20 0.54 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.57 5 -0.5 6 -0.5 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings 20 0 0 0 2 2 0 0 1 119