721026 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 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 3 3 4 4 5 6 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 4 6 5 6 14 28 29 5 9 10 7 12 13 9 11 15 18 11 19 20 14 21 16 22 17 23 24 25 17 26 27 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 0.5168 0.3143 -4.9381 1.7731 1.6452 -0.2966 -1.7043 4.1303 2.9829 2.8051 4.0458 -2.6356 -2.1508 -4.002 5.4742 -3.5173 -4.4429 3.0254 2.7512 4.9523 -2.3029 -1.462 6.1823 5.863 5.4262 -3.861 -5.505 -4.6196 -5.929 0.99 -1.2673 -1.6325 0.4549 -0.9263 -0.103 0.1847 0.3374 1.138 -1.7143 -1.0604 -0.8576 1.5093 -0.5777 0.9897 1.7893 0.7456 2.2206 -2.7979 -1.6621 -1.8939 2.3505 0.4259 1.0482 2.0032 2.8196 0.9768 -2.5924 -1.4299 -0.0014 -0.0004 0.0001 -0.0009 -0.0001 -0.0017 -0.0007 0.0003 -0.0008 0.0011 0.0013 -0.0008 0.0004 0.0002 0.0007 0.0013 0.0013 -0.0031 0.0014 0.0004 -0.0017 0.0005 0.6175 -1.0208 0.4135 0.0021 0.0021 -0.0001 0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B008200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.9385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18187362082953781853 10608611 8 18410289173112141829 10616163 171 18412828018670624463 11471102 20 18411417285369850828 11615757 297 17775569744859273033 11806522 49 18335701667242950959 12107183 9 17689433784859039649 12236239 1 18060421313252152174 13167823 11 18411134714612438455 13675066 3 18059849541567890650 14341114 176 18410864226436124281 15196674 1 18410575058914393638 15442244 35 18050849922925119994 15536298 74 18341332206459871590 17492 89 18339643339230724327 17834072 33 18411981373067638486 18186145 218 18040996185532051726 18522853 276 18412263930286670729 200 152 18273493481534781417 20645477 70 18271527490362552502 21267235 1 18411145739803965367 21709351 56 18334008402209249732 221490 88 18337115656355080171 22854114 59 18408041805783574008 23402539 116 18260543437656328501 23402655 69 18342736291066225324 23557571 272 18273223001220888957 23559900 14 18054223237616394486 245318 6 16882183730090769820 2916195 48 18129934689540680200 300161 21 18335133172639809229 3545911 37 18410857642019287293 42 15 18408604738472665110 4214541 1 18410856521275455109 474 4 17603874459142781212 474229 33 18411418453105557350 4990 188 18131360678701243766 5104073 3 18410855425773738106 542803 24 17203331095784452697 69090 78 18412260644615726647 7495541 125 17703785972182217002 77779 3 18411419479554813589 9709674 26 18410300198330406231 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 10.92 1.75 0.6 0.63 0.07 0 -0.56 -0.01 -0.45 0 0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 745.899 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 0.14 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.9 4 0.14 5 0.23 6 0.43 7 0.05 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 cation 1 3 donor 5 1 2 4 5 6 rings 6 4 5 8 9 10 11 rings 6 7 12 13 14 16 17 rings 17 0 0 0 0 0 0 0 1 1