24237049 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 48 49 16 9 8 8 7 7 7 6 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 20 22 22 23 24 24 25 25 26 27 21 22 26 18 19 8 19 42 18 21 43 21 23 12 13 14 12 15 16 18 13 15 17 28 14 16 17 29 30 31 32 33 34 35 36 37 38 39 40 41 20 44 45 46 23 24 25 26 47 27 48 27 49 1 1 1 2 2 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 10 13 15 17 28 3 1 11 14 16 17 29 3 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 48 49 2.8224 7.9666 0.3811 -6.1475 -3.9392 0.7648 2.9895 -3.4632 -1.4486 -3.1382 -3.7473 -1.964 -3.6433 -4.2511 -1.6471 -2.2536 -3.9317 0.0059 -5.2452 -5.4653 2.1498 4.3895 4.2785 5.628 5.4503 6.7721 6.6866 -3.2735 -4.3141 -1.4107 -1.8067 -4.6912 -3.0959 -4.1428 -5.3255 -1.0902 -1.2704 -1.8992 -2.1228 -3.5929 -4.9957 -3.2783 0.3231 -5.0816 -6.5351 -4.9509 5.7027 5.395 7.5872 1.2222 1.4178 -2.0831 1.5551 1.784 -0.2218 -0.793 0.485 -1.0479 -1.0593 -2.0151 0.3343 0.3207 -0.6315 -1.1935 -2.1449 -2.1549 -1.1928 2.2046 3.605 -0.0668 0.7963 -0.3107 1.398 -0.8321 0.8625 -0.238 -1.1657 -2.7989 1.1544 0.4631 0.4206 1.1102 -0.5297 -0.5732 -0.4387 -2.1674 -3.1431 -2.0713 -3.1451 -2.0812 2.418 0.4636 3.7034 3.8311 4.3147 2.2571 -1.6914 -0.6408 1.0385 0.3842 -1.1608 0.1116 -0.588 0.2345 -0.5625 -0.1657 -0.0594 1.8137 -0.4386 -0.5064 1.3595 -0.8842 1.4618 -0.7821 1.082 -0.4054 -0.4105 -0.9168 0.1377 0.4592 -0.3878 0.7347 -0.9783 0.1373 -0.7084 2.8959 -0.9536 -0.0314 -1.5868 1.6624 1.8916 -1.9723 -0.6789 2.0292 1.8019 -0.4917 -1.87 1.4106 1.3385 -1.0285 0.839 -1.9364 -0.9219 -0.2632 1.394 -1.6404 -1.1636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0171D3F900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.331 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261115166676007281 10076449 9 17418089967145616879 10291535 26 18410857647036993249 10411042 1 17905888433784315239 10763959 59 18342174497071384528 10835480 77 18130784573479779136 11135609 201 18194690259856431545 11315181 36 17386005130191595870 12107183 9 17972303024266591706 12166972 35 17346037900081441008 12403259 118 18114750420595715028 12403259 415 18059570334207266666 12616971 3 14851893564555826670 12633257 1 16732986435449612559 13073987 5 18187081758828002586 13402501 40 18341610386907185044 14068700 675 16734962383037854411 14856354 85 16805329919717427322 14950920 106 14780133921058060173 15183329 4 17632582643593445642 15788980 27 18410858797982609918 15803439 3 17487878057213706853 16120349 189 17605823730430217445 17093844 174 18413103983293322144 17844677 252 18263087759361234828 17980427 23 17967537895527335783 19489759 90 18040713705417098706 20281389 69 18335421235922330596 20511986 3 17703497866641404630 21033648 29 18271513282621046592 21150785 3 13038900050166110456 21279426 13 18201727215408441222 21756936 100 18040997328499560025 21859007 373 18271509924131038736 23081809 10 17822008735994050654 23559900 14 17704064127397153968 23569914 152 16980126705215299716 2838139 119 18340196389516026661 32027 91 17630346142390914806 4073 2 18186805803237617138 4169191 19 16916786353528105408 484985 159 14476670979945450311 508706 21 18339352058958844545 5104073 3 17821726104959196146 531348 171 18341890783810187798 5969126 39 18268705177685668935 6327066 14 18263637378032017229 636775 72 18409163320730202956 90127 26 18335706087165160512 9981440 41 18334017168728370971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 525.54 18.01 2.64 1.26 26.41 1.38 0.35 10.42 -1.09 -5.19 -0.54 -0.67 -0.28 2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 8 11 14 13 1 4 10 12 3 6 7 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 18 0.57 19 0.57 2 -0.19 20 0.06 21 0.44 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.19 27 -0.15 3 -0.57 4 -0.57 42 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.49 7 -0.57 8 0.3 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 21 22 23 rings 6 22 23 24 25 26 27 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings 27 2 0 2 0 0 0 0 1 6