60292393 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 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 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 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 24 24 25 27 27 27 28 28 28 8 9 25 27 26 28 10 11 14 14 17 14 19 19 45 46 10 12 29 11 13 32 30 31 33 34 15 16 35 36 37 20 38 21 39 18 23 19 24 22 40 22 41 42 25 43 26 44 26 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 10 12 29 3 1 9 1 11 13 32 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 3.9976 -4.666 -6.2189 1.1926 -0.7293 -0.854 -2.9264 3.3706 3.2258 2.0037 1.8553 4.2853 4.0048 -0.1966 4.2937 5.1205 -2.0645 -2.8612 -2.1885 5.1374 5.9642 5.9726 -2.7022 -4.2565 -4.0892 -4.8675 -5.0708 -6.7324 3.2488 2.1201 1.5293 3.1094 1.2687 1.9631 4.1897 4.9864 3.4695 3.6461 5.1239 5.1435 6.6124 6.6289 -2.1085 -4.8901 -3.7287 -2.3836 -5.5168 -5.8189 -4.2069 -7.8219 -6.3495 -6.4697 -1.4234 2.751 0.5064 -1.2536 0.0719 -2.3027 -3.3497 -0.1651 -2.5123 -0.0925 -2.5545 0.9491 -3.7951 -1.159 2.1683 0.7571 0.1703 -0.9563 -2.1688 3.1956 1.7842 3.0035 1.4017 -0.8416 1.5239 0.4012 3.1365 0.7541 -0.0902 -0.1039 0.858 -2.3802 -3.3586 -2.7765 -3.9365 -3.7469 -4.669 2.3306 -0.1781 4.1451 1.6361 3.8035 2.2919 -1.703 -3.29 -4.2042 4.1331 2.4406 3.1779 0.8177 1.702 -0.0656 -0.2709 -0.2765 0.2418 -0.25 -0.2621 0.1277 0.5094 -0.5505 -0.7873 0.1432 -0.1048 -0.092 -0.5322 -0.1222 -0.7695 1.0085 -0.1386 0.1232 0.2455 -0.3467 1.4314 0.7538 -0.2674 0.2505 -0.1424 0.1168 -1.5887 1.5497 -1.64 1.235 -0.1285 -1.8708 -0.5653 0.9645 0.5384 -1.016 -0.9154 -1.627 1.5616 -0.8738 2.2902 1.0836 -0.4695 0.4436 1.1236 0.5597 -1.5307 -1.9814 -2.2597 1.4835 1.9408 2.226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0397FD2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.5602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114465647047574465 10050765 1 18411419522674305070 10411042 1 17908709428502435582 10554248 39 17559954321247752821 12107183 9 18261658300193696226 12403259 118 18263634242700128800 12403259 415 18263647273435524701 12422481 6 17895183412054841780 12758862 56 18047188545338148354 12788726 201 17203339849102103441 13540713 4 18338811056194094318 13955234 65 18338238155096821578 14068700 686 18268434718530224750 14294032 229 17984990550964431254 14461889 52 18262805180362009299 14466204 15 18339075016620985840 14790565 3 18195816172151718681 15840311 113 18267878198907262177 17844677 252 18267593411866856869 17980427 23 18042403719371587198 18608769 82 18339361997967140803 1979834 28 18334018306799674436 20691028 202 18270686347051549313 20715895 44 18336820897414125856 21033648 144 18413106160825995087 21033648 29 18114742634247502437 21133410 127 18113902706059395164 21315764 268 18262518091878281975 21452121 103 18410007720158731450 21521721 280 18342184337162882235 21859007 373 17533481349156718148 22149856 69 18265640787086170443 23522609 53 17632314354198431257 23559900 14 18269274569615332142 23569914 2 17610856254431407365 244849 19 17969244307635973882 245318 6 17244999473122532652 2838139 119 18411691097877135220 3411729 13 18410571799841636554 34797466 226 17989213620502082671 4093350 32 17274835626836325597 44249763 50 17559101293360924212 5104073 3 18334580096863687931 5219985 13 18269555117194858222 60123966 16 18128532674559612638 7808743 9 18337667619687109025 86090 222 14274003382944329928 9981440 41 18264770038027466810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.69 16.75 4.38 1.02 3.5 1.05 0.1 -13.86 3.49 -3.51 -0.83 0.14 -0.54 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 45 26 68 32 14 29 44 18 6 67 7 39 28 58 41 43 47 37 46 16 61 5 57 22 54 53 11 10 13 49 9 55 4 12 50 20 17 70 65 31 35 23 21 56 24 60 33 8 36 52 66 42 40 63 27 2 69 59 15 34 3 51 48 62 30 25 38 19 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 0.37 11 0.37 12 -0.14 14 0.72 15 -0.15 16 -0.15 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.42 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 14 cation 6 1 4 8 9 10 11 rings 6 12 15 16 20 21 22 rings 6 17 18 23 24 25 26 rings 6 5 6 14 17 18 19 rings 28 2 0 2 0 0 0 0 1 3