15945032 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 34 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 20 20 22 22 22 9 10 19 22 21 6 9 10 14 25 8 9 11 10 12 15 23 16 24 14 17 18 26 16 27 28 19 29 20 30 21 21 31 32 33 34 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 13 17 18 14 6 26 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 34 1.8618 1.9667 -5.2188 -6.0913 1.544 0.2358 3.575 3.6065 2.2228 2.2751 4.686 4.7504 -2.0813 -0.7644 5.8559 5.8877 -3.0104 -2.596 -4.3356 -3.9133 -4.8834 -5.5732 4.6631 4.7764 0.0374 -0.3837 6.7564 6.8121 -2.6125 -1.9256 -4.3072 -4.7009 -6.0551 -6.2896 1.6436 -2.1462 0.8867 -0.6641 -0.3185 -0.5526 0.6173 -0.5203 0.7526 -1.1366 1.4147 -0.9124 -0.1934 -0.0405 1.0338 -0.1172 0.4347 -0.9882 0.2938 -1.1513 -0.519 2.1831 2.2993 -1.796 -1.1292 0.5553 1.6324 -0.3878 1.0247 -1.4667 -1.7417 2.8455 2.1521 2.6024 -1.673 1.0112 1.5721 -0.5877 -0.4114 -0.6906 -0.3756 0.4295 -0.9293 0.4087 -0.5544 1.0931 -0.0854 0.0757 0.1094 0.9243 0.8414 -1.1885 0.6964 -1.3649 -0.4306 1.1296 -1.1798 1.7197 -1.4975 0.9025 -0.0024 1.4281 1.6623 -1.8932 -2.1841 1.0999 0.1461 1.8424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F34D4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17060625468899237617 10688039 33 16950276295887430164 10912923 1 18411415137327267426 11089746 13 18202558492752674280 12107183 9 17692814791736241803 12236239 1 18342737412205670274 12596602 18 18343302569555952419 12616971 3 18408040714877627252 13167372 99 18412263896138091592 13533116 47 18261388919702517994 13631057 29 18194678388055147695 14251764 18 18410577288878315033 14341114 176 17022625282028721796 14341114 328 18412260649000182870 14386348 63 16153705418651811935 14849402 71 18263928911716977340 15348495 7 16298679377075642729 15788980 27 16081367470576151874 16988056 13 15174772459644713377 17844677 252 14056725646951009031 18927931 339 13840268100596054099 19377110 9 18411989078782546611 19489759 90 17561081423666212527 200 152 18260539039493779527 20281389 69 17847059978038746921 20511986 3 18341883078812516273 21033648 29 16806149068801796573 21033650 10 17773063936574957192 21065198 48 18342173341334538371 21267235 1 17822566124312983490 21623969 137 17385725798377225010 21641784 216 17023475144830589452 22224240 67 18187639246099481306 2303208 19 15791732979616048802 23402539 116 17418370311712192868 23557571 272 16774088391983171289 23559900 14 13623535692406456751 26918003 58 17313384538992328297 300161 21 18201718423351585273 34797466 226 16415203441875795328 3633792 109 18188757376458322167 465052 167 16370438943981306218 5104073 3 17968938720764967640 542803 24 18343303673336095243 5758199 1 18336545010711756048 59755656 215 14201389474233704001 9849439 229 16983519867330393849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 15.91 1.6 1.32 3.92 0.35 0.09 4.02 -3.07 1.01 -0.14 0.02 0.08 -2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 16 10 14 12 19 17 5 13 8 3 2 9 20 4 15 7 11 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.54 11 -0.15 12 -0.15 14 -0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 0.54 22 0.28 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.1 6 -0.52 7 0.09 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 13 17 18 19 20 21 rings 6 7 8 11 12 15 16 rings 22 0 0 0 1 1 0 0 1 3