2948274 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 8 8 8 8 8 7 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 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 23 23 24 24 25 26 26 27 9 12 14 22 8 8 13 14 37 18 22 42 25 10 13 28 11 29 30 12 31 32 33 34 35 36 15 16 17 19 38 20 39 19 20 40 41 22 23 24 25 43 26 44 27 27 45 46 1 1 2 2 1 2 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 1 1 1 2 1 2 1 1 1 9 1 10 13 28 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 -6.6251 -4.0785 2.812 8.6899 7.4839 -4.6449 1.6764 7.5944 -6.7941 -8.2921 -8.8077 -7.8829 -6.0546 -3.757 -2.3254 -1.3606 -2.007 0.3322 -0.0165 -0.663 4.1137 2.8034 5.2149 4.1853 6.4443 5.4146 6.5441 -6.3747 -8.6793 -8.5707 -9.8625 -8.674 -7.7342 -8.2609 -6.3976 -6.2243 -4.3075 -1.6168 -2.7495 0.6941 -0.4056 1.8206 5.1163 3.3434 5.4947 7.4854 -1.4331 2.2261 1.6673 -0.2404 1.5334 0.1867 -0.3896 0.3715 -0.0172 0.2254 -0.8287 -1.9912 0.433 1.1179 0.7213 1.7062 -0.6197 -0.016 1.3333 -0.9925 -0.2597 0.4422 0.388 -1.536 -0.2709 -2.195 -1.5624 0.4686 0.035 1.2427 -1.0751 -0.495 -2.638 -2.5999 -0.1291 1.4991 -0.6871 2.7603 -1.4076 2.1468 -2.0474 -1.3914 1.3914 -2.0497 -3.1969 -2.1057 0.4856 0.1174 -0.3175 0.7828 1.25 -0.8325 -0.2306 0.7896 0.3028 0.239 1.1862 0.8943 -0.9421 -0.3033 -0.2835 -0.3247 -0.2255 -0.2486 -0.307 -0.2078 -0.2618 -0.2649 0.2575 -0.7794 0.2594 -0.7776 -0.258 1.1932 -0.7693 0.5272 1.0397 2.2221 1.7634 0.0662 -1.8178 -1.1269 -1.2209 -0.3759 -0.1567 -0.3426 -0.1544 -0.1418 0.6629 -1.231 -1.1893 -0.2749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CFCB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 18343020007941946552 11135926 11 18260263033060735831 11181472 205 13398366658677544922 11386260 185 12035456030169298390 11638347 137 18187361001001805626 12166972 35 17676213485318712093 13073987 5 18200313217210427036 13668630 136 18114183012545459023 13685833 64 18411139121248552996 13885169 127 18335140852727325133 14251764 18 17989488519530551701 14294032 229 13038646032383353499 14428016 248 14907897210775311082 14617042 71 16988271106303183024 14849402 71 17489583514900763809 15183329 4 10953455232934156165 15247644 1 16153426151494118659 15419008 91 18115569522600111109 15461852 350 17167864144922877774 15510794 2 18408037417065365543 1754911 235 8358261419861965979 18335252 98 18413109450755235982 18608769 82 18410572911721376835 19841028 212 17895469203368411146 20621476 8 9367345933444346633 21095123 145 14692284093524058349 21095123 293 14692575424754706355 21130935 74 18267868289816356290 21150785 3 16515691039311277471 21267235 1 18409172095342120221 21315759 40 15791730789045590420 21521721 280 17775282780919963778 21792934 111 18412541024919453225 22002106 203 18194683890499266779 232437 2 18187364316843041426 246663 6 17822014216356340275 249057 3 11602827899636228784 3092352 35 15052012368612491533 3178227 256 18202285814106115723 3383291 50 18259989292671298883 34797466 226 17275386504665397348 4073 2 18335982052105460354 4339292 15 17749384919644258491 504579 68 12901546853710036529 5719381 82 17531534274122506843 5758199 1 14979956965092098567 59682541 35 18343301491904224339 6081469 158 10303820882464815242 67123 10 18040154028792980036 999808 66 18409452488557031247 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.36 28.97 1.87 0.92 10.57 0.14 0.08 8.68 9.52 0.1 -0.01 0.03 0.07 2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 8 44 16 26 10 42 20 24 12 18 43 41 30 45 34 29 17 25 6 9 46 36 31 3 40 47 37 13 39 21 14 35 27 2 5 28 11 38 15 23 7 19 33 4 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 12 0.28 13 0.3 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.52 6 -0.73 7 -0.55 8 0.91 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 5 1 9 10 11 12 rings 6 15 16 17 18 19 20 rings 6 21 23 24 25 26 27 rings 27 1 0 1 0 0 0 0 1 5