2830737 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 43 44 45 46 47 16 8 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 16 15 15 16 39 16 17 40 9 10 11 15 9 12 13 24 10 12 14 25 11 13 14 26 27 28 29 30 31 32 33 34 35 36 37 38 18 41 42 19 20 21 43 22 44 23 45 23 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 43 44 45 46 47 -0.9807 -0.0903 0.3557 -1.9868 2.18 4.0363 4.3235 4.313 2.5114 2.7973 2.7867 4.6395 4.6299 4.9152 0.6917 -0.9018 -3.3847 -4.2993 -4.7091 -4.7195 -5.5563 -5.5666 -5.985 4.2663 4.7573 4.7398 2.0726 2.0782 2.3651 2.5883 2.58 2.3487 4.2357 5.7254 5.7157 4.2195 4.71 6.0059 1.1167 -1.7901 -3.569 -3.5793 -4.3791 -4.3977 -5.8815 -5.9001 -6.6444 3.658 -0.9438 1.3651 1.1223 -0.1993 -1.9097 0.2452 0.2674 -1.705 0.4414 0.463 -1.2603 -1.2383 0.9045 0.0019 1.9793 1.5107 0.315 -0.2511 -0.2047 -1.359 -1.3128 -1.8899 -2.9809 0.7013 0.7388 -2.1898 -2.2047 -0.0087 1.5153 1.5383 0.0284 -1.7405 -1.4149 -1.392 -1.7031 1.9821 0.788 2.0368 0.1269 2.1192 2.1533 0.1536 0.2362 -1.8088 -1.7267 -2.7528 0.0077 -0.0096 0.0082 -0.0189 0.0091 -0.0126 1.2661 -1.2564 -0.0054 1.2682 -1.2434 1.245 -1.2633 0.0081 0.0043 -0.0022 -0.032 -0.0129 -1.212 1.2035 -1.1945 1.2209 0.0219 -0.0228 2.163 -2.1486 -0.8877 0.8713 2.1719 1.3363 -1.293 -2.152 2.1448 1.2616 -1.2906 -2.1682 0.0184 0.0027 0.0232 -0.029 -0.9255 0.835 -2.1646 2.1428 -2.128 2.1681 0.0355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B319100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.256 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18187359943579773454 11045515 52 18040719134678365173 11089746 13 12468636153290395788 11488393 25 17272869605557322878 11763715 3 18193019070052401492 12166972 35 17749113300361569132 12422481 6 17274826813837617879 12516196 113 18410856586042693577 12616971 3 17386296384967413437 12623949 98 17704083866940473534 12730499 353 17775002414935943344 13103583 49 17203339914064351289 13544653 18 18408886231035745213 13782708 43 18130511812865098790 14251758 9 11671789251481581361 14341114 176 15913335705952493539 14767858 380 18189914152368162788 14787075 74 18260831522387520489 15142383 8 13901915453706356026 15183329 4 15068614981549606195 15537594 2 18342741840612657247 15788980 27 18186802461478260197 15880784 105 17775287166413778723 17349148 13 17968105187349716633 17492 89 18266177228079583294 17844677 252 17846500313883402937 17857418 61 18411416237408555503 1813 80 18272941539646408813 18222031 100 18412824707318995157 18785283 64 17488161881042182048 20261772 1 18131067151714224951 20281389 69 10952052247628855531 21315759 148 15985110742698120959 22061861 79 16370722621659418251 22149856 69 18341628018211522811 22950370 63 18412833477721224405 23402539 116 18261110738612217089 23559900 14 18048310042549018754 2838139 119 11458413657557021279 3004659 81 17967535666122751735 312425 54 17274829056169690051 314173 85 18342457037136473137 314194 84 18411421756388601427 329604 57 18187367649051757005 351380 3 18342460357172417407 3737641 26 17845103886903109671 439807 62 17241048812322531499 5104073 3 18200027335518182712 5283173 99 17676199135669302437 59682541 52 14779810668960503795 6431902 208 18408603678117169355 6669772 16 17833560367489504436 7495541 125 18059569170698533648 7970288 3 18411698824961780535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 15.1 2.55 1.29 12.88 1.96 -0.01 -8.53 -0.05 1.29 0 -0.31 -0.28 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 11 17 12 20 22 2 5 7 3 6 9 8 14 10 13 21 19 15 4 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.38 15 0.57 16 0.5 17 0.44 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.49 39 0.37 4 -0.73 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 18 19 20 21 22 23 rings 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings 23 0 0 0 0 0 0 0 1 5