1222050 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 16 17 18 18 18 19 19 20 20 20 21 21 22 11 12 14 18 17 22 14 15 16 11 16 26 15 33 34 10 12 13 11 14 15 23 24 25 17 19 20 27 28 21 29 30 31 32 22 35 36 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1.3876 -0.4028 -3.502 1.3883 5.2324 -1.1433 -0.8604 3.9899 2.708 1.3308 0.504 2.8813 3.8251 0.8225 4.0915 -1.6255 -3.0844 -1.0103 -4.0755 -2.3409 -5.2593 -4.857 3.5168 4.617 4.2557 -1.369 -0.3526 -1.165 -3.9952 -2.8325 -3.0029 -2.2039 3.094 4.8205 -6.2783 -5.3829 1.6692 -2.3738 0.0556 -3.1642 1.0698 2.6272 0.3188 2.9754 -0.5265 -0.8874 0.2105 0.8336 -1.5016 -2.2298 1.5863 1.5029 1.3136 -3.6689 2.2172 -3.6292 1.4548 0.1463 -2.5201 -1.2601 -1.5105 -0.5564 -4.4051 -3.9412 3.287 -4.6054 -2.8849 -3.3351 3.4519 3.5531 1.8139 -0.7881 -0.0961 -0.323 0.2196 0.8714 -0.1184 -0.149 0.068 -0.2613 0.0939 0.1495 0.0571 -0.0391 0.1702 0.286 -0.1298 -0.0338 0.055 -0.2527 -0.0039 -0.9736 0.1386 0.2715 -0.0781 -0.5458 1.1767 0.1682 -0.7276 0.797 -0.1314 -0.942 -0.5188 -2.0194 -0.2861 -0.3371 0.1437 0.4035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012A5A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.9764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334010592679629797 10411042 1 17544756729336509778 10493431 412 18410574019543149877 10616163 171 18338518522177015835 10967382 1 18410011009438795112 1100329 8 18410568458082910106 11578080 2 17201629189624659722 12107183 9 17331684549007456985 12553582 1 16970554309639162967 12788726 201 17904757035801511802 13140716 1 18335414690735199626 13583140 156 16806422761387242104 138480 1 17618786851756085567 14787075 74 18272930570167935725 14790565 3 18411424998741516801 14931854 50 18124850578113136815 14955137 171 17973998463013304722 15196674 1 18409450263188854937 17138139 8 17771308085936955087 18681886 176 18267578014467240322 19591789 44 18410856529580319255 20028762 73 18200585900247295143 20645477 70 18191583039515430421 21197605 99 18337122250027230931 21236236 1 18197217164386517046 2255824 54 18123754153711750891 22620623 9 17914908762062263062 23227448 37 18341051933868457708 23558518 356 17901104440983601456 23559900 14 17977095761160731137 239999 70 18199191697969779606 25147074 1 18115296904393505498 266924 87 17330272187097153821 3060560 45 18266742372544878830 3178227 256 18264502684649666986 335352 9 18410013230970868820 33824 294 18335985263912400449 338550 245 18261961850695425534 350125 39 18336828563962176748 474229 33 18408887356069036081 5104073 3 18335143038269775593 5171179 24 17411335825154260360 5486654 2 18412549824843063109 59755656 520 18408884057792434108 633830 44 18201441311830007005 6438718 38 17917145134432821647 7364860 26 18193839232347397545 8272917 22 18125444107858651317 9709674 26 18120660120023753451 9999458 23 18261395495033677774 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.29 9.56 4.35 0.69 3.16 4.07 -0.02 -6.71 0.18 0.48 -0.58 0.06 0.26 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 881.932 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 12 30 14 52 22 54 24 59 37 55 23 44 10 58 26 39 16 42 35 15 53 11 56 45 29 60 61 34 38 49 40 17 62 47 27 43 3 51 32 31 6 63 46 19 21 33 36 4 41 50 20 13 25 9 48 7 57 5 8 28 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.71 16 0.71 17 0.05 18 0.28 19 -0.15 2 -0.43 21 -0.15 22 -0.01 26 0.37 29 0.15 3 -0.28 33 0.37 34 0.37 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 -0.8 9 -0.18 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 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 3 17 19 21 22 rings 22 0 0 0 0 0 0 0 1 11