53299662 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 16 16 17 18 18 18 19 20 20 21 22 22 23 23 24 24 25 15 3 8 13 5 35 5 13 14 16 15 17 9 10 26 12 27 28 11 29 30 12 31 32 33 34 14 15 17 19 21 19 20 22 36 21 23 37 24 38 25 39 25 40 41 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 13 2 4 14 6 15 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 37 38 39 40 41 -1.7769 -3.2568 -4.134 -2.2161 -3.4676 0.2814 0.4829 -3.6808 -5.1918 -3.1568 -4.1255 -5.4303 -2.0427 -0.8336 -0.7661 1.4245 1.5327 3.8521 2.67 3.9577 2.8763 5.0805 5.2854 6.2659 6.3698 -3.592 -5.7882 -5.5154 -3.2343 -2.1616 -3.7355 -4.275 -6.2605 -5.7022 -5.0379 2.5787 2.9399 5.0267 5.3868 7.1821 7.358 1.658 -0.4412 -1.458 -2.3834 -2.6387 -1.1926 1.5738 0.9335 1.0144 1.5107 1.0065 0.6818 -1.0314 -0.4559 1.0084 -0.591 0.8705 -0.6987 -1.3335 0.7443 1.4885 -1.4404 1.3623 -0.8049 0.617 1.4879 0.4001 2.0516 2.6071 1.2637 0.0999 1.7525 1.2757 -0.3684 -1.4984 -2.3949 2.5511 -2.5031 2.4228 -1.3435 1.0636 -0.9037 -0.6047 -0.3657 -0.1172 -0.1381 -0.0776 -0.6247 -0.4449 -0.2661 0.8644 1.932 1.205 -0.3769 -0.3575 -0.6525 -0.0701 -0.3587 0.2319 0.2263 -0.053 -0.3309 0.5265 -0.0272 0.5321 0.2514 -1.3913 -0.9469 -0.4341 0.8363 1.2395 2.4098 2.7194 1.6032 1.3522 -0.8176 0.4344 -0.5423 0.7392 -0.2339 0.7487 0.2734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D49CE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.4557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040713684781220768 10366900 7 17489579048445387937 10906281 52 18262534658031619398 11089746 13 17489580169395052264 11315181 36 18060415841416623649 11405975 8 18342737450965910176 12107183 9 17835238944177353514 12236239 1 18342174466315016704 12616971 3 17821451287413642572 12633257 1 18412266125009586796 12788726 201 17345759568556937849 13140716 1 18409452526267185865 13583140 156 15482382118808195551 14251764 18 18341613737250006135 14341114 176 18409450254778222932 14790565 3 18409168848584240692 14849402 71 18270961375488245984 15183329 4 18411981347809570022 15196674 1 18408600392408860374 15238133 3 17560808688489449104 15537594 2 17967813821548925610 15788980 27 17748544835939067172 1601671 61 18343865515826290140 17857418 61 18408316696796842636 17980427 23 18130791178791379541 1813 80 17095528374706873374 19141452 34 18409166618879074606 19489759 90 17060337409737759305 21033648 29 16916773107247642546 21130935 74 18341606028417427498 21236236 1 18413105095605773887 21267235 1 18335142037236296798 21421861 104 17969212340357796290 23402539 116 18411974784577270182 23522609 53 18190488046246796836 23559900 14 18270669973955377384 25147074 1 18264215870759432565 335352 9 18408600348952811693 34797466 226 16988287589949495636 350125 39 18409446994861407924 3545911 37 18412544305730492220 3633792 109 18268702819605938733 3680242 22 18187355499037994866 4073 2 18114465660549687474 4214541 1 18410571803450600142 5104073 3 18410569626350535650 542803 24 17775565325770578136 7226269 152 17845937334055225233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 478.73 14.44 2.1 0.98 9.6 0.84 -0.34 -1.2 -3.66 -0.95 0.12 -1.04 -0.28 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.57 13 0.27 14 0.19 15 0.77 16 0.44 17 0.44 19 -0.14 2 -0.49 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.29 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 5 -0.06 6 -0.62 7 -0.66 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 5 2 3 4 5 13 rings 5 8 9 10 11 12 rings 6 16 17 18 19 20 21 rings 6 18 20 22 23 24 25 rings 6 6 7 14 15 16 17 rings 25 0 0 0 1 1 0 0 1 6