53383351 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 8 8 8 8 7 7 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 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 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 31 32 32 34 34 34 12 14 20 30 33 34 9 10 12 13 15 14 23 40 24 25 11 14 35 13 16 17 18 15 19 20 21 36 24 37 25 38 22 39 26 22 41 42 27 28 43 44 29 45 31 46 32 47 30 48 49 33 50 33 51 52 53 54 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 5 11 14 35 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 50 51 52 53 54 2.0286 -0.9759 4.2477 -7.4554 1.1036 3.2495 -2.3892 1.0858 -0.0084 1.1779 0.3757 2.0554 2.245 -1.1665 3.2035 0.2181 1.4331 -0.3271 2.3375 4.3108 0.3205 1.3798 -3.6771 1.7454 0.064 5.4532 -4.8033 -3.8207 6.1358 5.3619 -6.0729 -5.0903 -6.2165 -7.5295 -0.3057 -0.6437 1.9996 -1.1604 3.1652 -2.3795 -0.4313 1.4615 2.5606 -0.4512 5.7617 -4.7054 -2.9979 7.0744 5.4596 -6.9465 -5.1312 -7.0228 -7.1648 -8.5879 -1.3018 -0.1313 -1.1434 0.3412 0.4209 1.9917 -0.1892 -4.5232 -0.3888 1.7967 -1.84 -0.1561 2.5513 -0.2356 0.7367 2.4221 -2.1843 -2.8356 3.915 0.1726 3.7803 4.528 -0.0544 -3.5279 -4.1501 0.7457 -0.0157 0.04 -0.2842 -1.4134 0.1171 0.1727 0.2112 0.4322 -0.0627 1.9033 -1.436 -2.6514 4.508 -0.2673 4.2538 5.5847 -3.849 -4.9644 1.7758 -0.0881 0.0131 -0.2127 -2.4327 0.1467 0.2398 1.3287 -0.4816 0.5309 -0.6307 -1.07 -1.7584 -1.4395 0.6399 -0.3048 0.8035 1.6351 1.1249 0.9903 1.3043 -0.1968 0.4905 0.1387 -0.6191 1.8024 2.139 0.6348 0.8039 -1.425 2.1085 1.6083 0.2329 2.2692 0.8324 -1.9335 1.0551 -1.1514 -2.6237 -2.4877 0.4931 -1.7134 -0.8912 -2.8615 2.1267 2.207 2.6828 -0.0314 0.4211 1.818 2.7334 1.8439 2.9093 0.3334 -1.8249 2.1353 -1.8517 -3.154 -2.8317 1.1386 -2.7954 -3.2344 -3.3428 -3.1243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.9501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18040726882460912111 10190108 129 18191894304565356705 10305334 12 17761738026780746648 10369192 42 17023195949880612967 10675989 125 18336274479042846048 10693767 8 18060419079827480670 10721379 63 17242731979149882034 11115154 58 17489318472716808177 11297750 10 17615997811842691386 11578080 2 17827657051643273388 11720765 8 17775283897770262368 12202916 173 18273219686535090294 12293681 160 18336562555278750506 12717326 69 12821570628632186517 12788726 201 18197237892468354346 131258 43 18051125887939903282 13149001 5 18195261120431787866 133893 2 17026583365291716242 13540713 4 17979930620143851528 13636023 51 17096081390559798371 13911987 19 18263103079393742970 140371 6 18197806443101996632 14068700 675 16845302605211203520 14341114 328 14201395027658345013 14400156 260 18125732192331764649 14400156 266 17829605055619670994 14681490 219 18272100339914787204 14931854 50 18337406950048847750 15324884 4 17971481951290062353 15775530 1 17762626487698930680 15961568 22 16081371834827493103 18681886 176 17489864947317404807 20465049 17 18411705408734805363 20775438 99 17772736393562466294 21033648 29 18043249235244880981 221357 26 18343304760211429925 22393880 68 18337667628952679319 23523766 6 17682379365775201827 23536364 44 18268719311557922188 23559900 14 18130509741999355953 25223398 141 17751091403812149483 3380486 77 18186804660976568512 3388396 114 18196113061919074902 3633792 109 17895484618575332366 3729539 64 18262813877955671566 376196 1 17552051305976071817 44802255 64 16807891799807952110 45266715 3 18413388752958516906 513532 50 17917414454477452514 6086070 43 18411136973949982979 9658208 31 18043532917676240451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 14.07 4.87 2.71 23.34 0.33 1.02 1.29 16.97 -5.14 -5.2 -1.06 -0.55 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1462.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 19 13 18 14 24 26 21 16 10 25 23 22 15 17 11 20 6 4 3 5 12 9 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 10 0.12 11 -0.14 12 0.63 13 0.18 14 0.57 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.12 24 0.16 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.15 32 -0.15 33 0.08 34 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 6 -0.63 7 -0.55 8 -0.62 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 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 6 acceptor 1 7 donor 1 8 acceptor 5 3 20 26 29 30 rings 6 10 13 16 19 21 22 rings 6 23 27 28 31 32 33 rings 6 5 6 10 12 13 15 rings 6 8 11 17 18 24 25 rings 34 1 0 1 0 0 0 0 1 5