442021 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 50 51 52 53 54 55 8 8 8 8 7 7 6 6 6 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 28 28 28 29 29 29 16 24 21 26 28 27 29 9 15 18 8 19 21 8 9 13 14 10 30 12 31 11 16 32 12 17 33 34 35 15 36 37 19 22 38 39 20 40 18 23 41 42 25 21 43 44 26 45 24 46 47 48 27 49 27 50 51 52 53 54 55 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 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 8 13 9 14 2 1 8 6 10 7 30 2 1 9 5 12 7 31 2 1 10 8 11 16 32 1 1 11 10 12 17 33 1 1 16 1 20 10 40 2 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 50 51 52 53 54 55 -3.6592 0.7034 4.6159 4.9635 -1.9448 0.1381 -0.2386 -0.9348 -0.8917 -1.735 -2.5039 -1.4496 -0.3634 1.1977 -1.7427 -2.5045 -3.5442 -3.3185 1.3787 -1.6137 -0.1284 2.2795 -4.5632 -4.7239 2.633 3.5463 3.7215 4.9348 5.7478 -1.5597 -0.1689 -1.0167 -2.9899 -1.8919 -0.6386 -0.2587 0.3934 -1.8096 -2.4857 -2.8329 -4.0357 -3.5219 -2.0085 -1.6644 2.1495 -5.2787 -4.8023 -5.6544 2.7877 5.1751 4.1029 5.811 5.9304 5.2506 6.7092 1.9013 3.6865 -1.7245 1.0265 -2.668 1.4309 -0.9696 0.4244 -2.0956 0.7086 -0.5218 -1.6136 -1.5319 -0.6048 -2.1635 2.0338 -1.0452 -2.4492 0.785 3.1049 2.78 -1.4549 -0.2854 1.142 1.3478 -0.8984 0.4923 -2.0856 1.248 0.6234 -2.8978 0.94 -0.2847 -2.4509 -1.2313 -0.7705 -2.3047 -2.9771 -1.4066 2.4291 -2.7145 -3.1559 3.3607 4.0228 -2.5325 -0.6883 1.2732 1.5226 2.4204 -1.1969 -2.6292 -2.7394 0.3059 1.9604 1.6688 0.1821 0.2303 -0.3014 -0.2931 0.584 0.3873 0.5264 0.4053 -0.2999 -0.8767 -1.3801 -1.6413 1.9491 0.2488 1.9498 -0.6574 -0.4086 0.1041 0.2542 0.0338 0.2249 0.063 0.0214 -0.3784 0.0727 -0.1207 -0.1128 -1.6432 0.8764 1.2862 -0.4926 -1.6816 -2.3353 -2.1969 -2.2738 2.73 2.1391 2.6789 2.2293 -1.6273 0.8916 -0.7109 1.0255 -0.5659 0.0741 0.7327 -1.4637 0.0563 0.0628 -2.2352 -2.102 -1.6232 1.403 1.5425 0.5697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BEA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.3317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17531792615888071535 10675989 125 17036395295405365533 10863032 1 18412542102860746655 10906281 52 18339375131365292788 10948715 1 18264487287450184643 10967382 1 18338229376114466297 1100329 8 17114099963323427811 11578080 2 17130409397402798321 12011746 2 18335976485848398285 12035758 1 18335993059663132729 12156800 1 17181157193585018617 12293681 4 18261955257767749459 12422481 6 17914923992185216555 12553582 1 18339063986712160461 12788726 201 18265615368862888394 13140716 1 18049150082264995593 13224815 77 18412828014791842778 14251751 93 18265891350465702941 14787075 74 18260547810260031311 14790565 3 18123755257819890385 14955137 171 18339938069003245305 15196674 1 18412260618850808004 15209289 33 18333729152357744873 16945 1 18195227018365129191 17349148 13 18113888373984460064 19591789 44 18266456516812113905 19930381 70 17041474489131687291 20775438 99 16906039846905653567 21279426 13 18338515240458018157 22907989 373 18046945677684109476 23557571 272 18410579500617472628 23559900 14 18413105040335220584 3178227 256 18335150774186435241 335352 9 18339360756040785501 3380486 145 18270694189007060818 34934 24 18410567388113333200 392239 28 18041290954123419851 404807 14 16192015457644188062 4058900 60 17607526822391237597 469060 322 15792026618146156107 5104073 3 18413103940480884162 5283173 99 18336262362744840652 59755656 215 18195247711491129613 70251023 43 17839444932900275839 7226269 152 18188477060611078296 9709674 26 18411983551175142276 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 9.25 3.51 1.27 9.54 1.61 0.12 -0.44 -1.56 -0.96 0.28 -0.06 -0.85 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 11 0.14 14 -0.14 15 0.27 16 0.28 17 -0.28 18 0.41 19 0.12 2 -0.57 20 0.06 21 0.57 22 -0.15 23 -0.29 24 0.42 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 4 -0.36 45 0.15 46 0.15 49 0.15 5 -0.81 6 -0.48 7 0.14 8 0.3 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 7 9 13 15 rings 5 6 7 8 14 19 rings 6 14 19 22 25 26 27 rings 6 5 9 11 12 17 18 rings 6 6 8 10 16 20 21 rings 6 7 8 9 10 11 12 rings 7 1 10 11 16 17 23 24 rings 29 6 6 0 0 0 0 0 1 1