46498792 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 16 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 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 31 9 10 8 21 29 6 8 9 9 19 7 32 33 12 13 10 11 14 34 15 35 16 36 17 18 20 37 20 38 22 39 23 40 24 25 41 22 23 42 43 26 44 27 45 28 46 28 47 48 30 49 50 31 51 52 53 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 10 1 8 11 14 34 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 42 43 44 45 46 47 48 49 50 51 52 53 -0.0737 -2.0351 6.0778 -2.4121 -2.2675 -3.8292 -4.6822 -1.6522 -1.7547 -0.2527 0.7191 -5.1361 -5.0205 2.1237 -5.9282 -5.8125 2.5161 3.06 -1.3849 -6.2663 4.7811 3.8447 4.3887 -1.2154 -0.6799 -0.341 0.1944 0.3638 6.8143 7.8813 7.9788 -4.1101 -4.0132 0.509 -4.886 -4.6783 -6.2825 -6.0767 1.7979 2.7698 -6.8833 4.1447 5.0908 -1.7621 -0.8065 -0.2093 0.743 1.0446 7.2837 6.1684 8.6209 7.2687 8.7803 0.3046 -2.8598 -1.2605 -0.5567 1.7927 -0.5733 -0.8078 -1.7227 0.6123 -1.3849 -2.2929 0.2745 -2.1085 -2.0208 0.0561 -2.327 -2.028 -1.7575 2.8335 -1.2446 -1.5092 -1.7722 -1.5019 3.194 3.5058 4.2268 4.5386 4.899 -0.3978 0.2807 1.6074 0.3727 -1.363 -3.3432 1.2938 -2.9616 0.8988 -3.3396 -2.2322 -1.755 -1.4146 -1.7792 -1.3296 2.6781 3.2342 4.5077 5.0624 5.7032 -0.997 0.3609 -0.3504 2.2823 2.0394 0.4297 1.3026 -0.7701 1.0805 0.7349 1.4067 0.1936 1.0625 0.7742 0.6968 0.5962 -0.5603 -0.1797 0.238 -1.6876 -1.307 -1.1006 1.2378 0.3938 -2.0608 -0.4393 -1.4393 0.8992 -0.9429 1.3921 -1.2814 1.0538 -0.2831 0.0954 -0.6979 -0.8378 1.8851 2.1457 0.7863 -0.28 0.3995 -2.274 -1.5973 -1.891 2.2858 -2.9383 -2.4836 1.7096 -1.7281 2.4369 -2.3222 1.8311 -0.5465 0.884 0.5566 -1.1837 -0.3731 -1.4271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C583E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.8668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18264502698209710798 10985338 15 17194347879754362393 11101153 10 18410299103646196900 11387372 6 13182729360027459757 11621639 179 17899112947086931901 12293681 160 18113896023094881115 12788726 201 18190174598947459187 13782708 43 17560523885367219310 13911987 19 18261106362088599807 14020679 6 11602835587686315559 14400156 162 10807671007371469334 14508225 48 18411697686493987193 14856354 85 14261345868918680087 15439362 3 18192702561628551229 15961568 22 18411144645357301836 16992727 255 17824813444133271677 17899979 19 18336829787817067700 20511986 3 17313097562474508306 21049683 271 18334295413731061749 21120745 212 18200313213063822153 21344244 246 18124590049258748367 21781051 124 11959446872696738140 23559900 14 18267859669985278961 23929065 36 17905016210907127970 24771750 20 17974302215715535743 27425 322 17190382993385069205 283562 15 18264490585673968571 4017518 198 17623280989866402656 4280585 95 18339911667670685987 4353968 344 18268993086528780718 4561138 5 17458890567103277528 497634 4 17274827900179760090 5081480 168 18192120829830150533 5171179 24 18341597231986866585 532947 4 18265891548292804457 5776283 40 18115009824590651381 6371009 1 18259991470556762548 6371380 46 7853571301482558710 6608658 132 18410577245116479670 9961470 85 17979073010007830608 999808 66 12535350107959265550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.11 17 5.5 1.6 21.94 9.43 -0.27 -9.02 -9.23 -0.68 0.15 -1.25 -0.13 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.4 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 15 13 18 19 7 5 20 9 12 11 16 10 14 17 6 4 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.24 10 0.12 11 -0.18 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.42 3 -0.36 30 -0.29 31 -0.3 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 51 0.15 52 0.15 53 0.15 6 0.44 7 -0.14 8 0.62 9 0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 5 1 4 8 9 10 rings 6 14 17 18 21 22 23 rings 6 19 24 25 26 27 28 rings 6 7 12 13 15 16 20 rings 31 0 0 0 1 1 0 0 1 1