54694331 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 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 13 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 10 39 12 20 23 11 12 26 6 7 8 10 12 14 16 15 17 10 11 18 19 14 15 22 24 25 27 28 29 30 31 32 21 33 20 34 21 35 36 37 38 40 41 42 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.208 -0.8672 5.8179 1.2781 -2.0561 -0.5997 -2.7442 -2.7452 1.7213 0.2604 2.1902 -0.089 -4.8104 -4.1213 -4.1223 -2.0419 -2.0439 2.671 3.5598 4.4847 4.0407 -6.2829 6.708 -4.6636 -4.6653 1.6515 -2.7403 -1.5402 -1.309 -2.745 -1.3234 -1.5273 2.3765 3.9073 4.7037 -6.8168 -6.5909 -6.5913 0.4731 7.7273 6.5988 6.6015 2.055 -2.6347 -0.3025 -1.8472 -0.0433 -0.2767 -0.0298 0.1639 0.538 0.7578 -0.7826 -1.6849 0.398 0.191 0.3846 -0.2477 0.157 1.571 -1.07 -0.0311 1.2875 0.6339 0.8127 0.2011 0.5453 -2.7913 -0.2388 -1.2207 0.5448 0.2826 0.9792 -0.7948 2.6167 -2.0997 2.1462 -0.3182 1.2793 1.1334 2.6081 0.4129 1.4343 1.3922 -0.1761 0.1875 0.0025 0.0792 0.0111 0.0303 -1.2022 1.2059 -0.0357 -0.0524 0.0163 0.1068 -0.0256 -1.2205 1.1877 -2.5043 2.5267 -0.0496 0.0247 -0.0065 -0.0387 -0.0451 -0.0221 -2.1631 2.1161 0.1231 -3.3486 -2.5182 -2.6868 3.3594 2.5863 2.6884 -0.0617 0.0615 -0.0545 0.0341 0.7846 -0.9698 -0.5888 -0.0113 0.8731 -0.9454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034291BB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.836 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.545 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749103444530300408 10906281 52 18271823336473609908 11315181 36 17417813980635781496 11796584 16 15267341838319143924 12011746 2 18408326570805427680 12035758 1 17240780466812755665 12107183 9 16195396524834950122 12236239 1 17846498106623204931 12403259 415 18114168748875075964 12969540 114 18187915188330321471 13140716 1 18265054815859777856 13533116 47 17775004536344332530 14294032 229 16414919622933956481 14341114 176 15719393932392809692 14386348 63 17749113283171052512 15196674 1 18337673139221198434 16988056 13 14316300211657642921 17349148 13 18272080609119657970 19489759 90 15195570095412966256 200 152 18273211980371802009 20645477 70 18261388889427022738 21033648 144 18269261530173548268 21033648 29 18041262336176649084 21033650 10 16557376819761140960 21236236 1 18337672039636425735 21267235 1 18410017607120459012 2297311 6 15936413312273426325 23175994 123 18041002838747987101 23198884 109 16702027474204714386 23402539 116 18130785672479346596 23493267 7 17023176107083946008 23536379 177 16343707612569777348 23557571 272 16588304943124710933 23559900 14 15267052670839707850 23569943 247 17700149703100547702 26918003 58 17894354384307840784 335352 9 18410013252255671310 34797466 226 15123510354329448496 34934 24 18335415790494701562 350125 39 18120381109804525619 404807 14 14901758409671677630 4340502 62 18410583881684892931 474 4 18344149197799032010 5104073 3 18263639744674464040 5265222 85 16154292593080736730 59755656 520 18411978074496442719 77492 1 17846776278849283691 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 450.74 12.45 1.6 1.45 7.81 0.54 -0.01 -3.51 0.49 0.8 -0.08 -2 0 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 989.946 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 0.05 11 0.12 12 0.62 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 0.14 23 0.28 24 0.15 25 0.15 26 0.37 3 -0.36 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.55 5 0.03 6 -0.01 7 -0.14 8 -0.14 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 4 6 9 10 11 12 rings 6 5 7 8 13 14 15 rings 6 9 11 18 19 20 21 rings 23 0 0 0 0 0 0 0 1 15