6957673 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 8 8 8 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 11 14 19 49 30 50 30 8 14 34 11 15 37 9 11 31 10 32 33 12 13 16 35 17 36 18 20 21 19 38 19 39 22 23 24 40 25 41 27 42 28 43 26 44 26 45 30 29 46 29 47 48 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 6 9 11 31 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 -0.2497 3.3119 0.9599 -6.8643 -7.8523 2.0109 -1.5577 0.8469 0.9164 0.9279 -0.3713 -0.2737 2.1396 3.1616 -2.879 -0.2631 2.1503 4.282 0.9489 -3.9418 -3.0829 5.1905 4.3779 -5.2448 -4.3859 -5.4669 6.2423 5.4299 6.362 -6.8254 0.7934 1.8148 0.0752 1.9434 -1.2244 3.0816 -1.4861 -1.2058 3.0978 -3.7796 -2.3008 5.1079 3.6951 -6.0734 -4.5149 6.9677 5.5279 7.1819 0.0431 -7.7845 -0.7643 -1.8942 5.2029 -0.963 -0.9355 -0.7934 -0.7024 -0.6204 0.7164 1.9162 -0.6862 2.4977 2.4156 -1.4253 -0.759 3.6069 3.5248 -1.4999 4.1205 -0.7665 -0.8046 -2.5324 -0.5346 -0.8215 -0.8594 -0.8678 -2.6026 -0.605 -1.639 -0.924 -1.4481 0.7403 0.8094 -0.4697 2.1197 1.964 -0.6744 4.0637 3.9208 -0.7301 -0.7967 -3.293 0.3036 -0.827 -0.8929 -3.4081 0.1494 -1.6929 5.4848 -1.0002 -0.8228 2.0586 -1.352 -2.2361 -0.1893 0.4858 1.1246 1.3207 2.0684 1.1534 0.3968 0.78 0.7028 0.9334 0.6224 -0.0656 -0.1428 -0.0393 -0.5272 1.511 -0.747 0.069 -1.0202 1.0163 -1.2415 -0.3599 -0.8444 -1.9336 -1.8457 -0.8759 2.0378 2.7001 2.7673 -0.4735 1.1426 0.9998 2.1392 -0.355 -0.4982 2.5846 -1.4915 0.8395 -1.105 1.7198 -2.3199 -0.7767 -2.7089 -2.5559 -1.514 -2.5739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A2A6900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18342738546056203958 11386260 185 18336531820767282149 11720765 8 18337958994849261164 12166972 35 17988923388240010219 12373685 5 10015584962048511249 12717326 69 13613949076283288597 12788726 201 18116434748188167602 13009979 54 17988373623762335113 13726171 33 14490740201664381271 13911987 19 18114760269098941850 14068700 675 17989210317318843161 14347332 77 18123757457238583366 14556957 393 18044121002500848380 15198563 99 18264498282545884028 15439362 3 18194965368525563784 16728300 4 12822467666964675262 16988056 13 18188208818112550580 16994733 274 14634874166661858950 1813 80 18272937098449387522 18222031 100 18272929414436722082 21049683 118 11098431420182133372 21365058 113 18335706048294411053 21641784 216 18263943046416529228 221357 26 18334290968234006757 23536364 44 18261389984131811780 23559900 14 18270674398404643179 23576562 1 18337390569170649167 24771750 20 17684108137587915196 255183 451 18341334478529473271 3388396 114 18044969894551039364 340366 18 18201715210463444887 4066623 53 18187077352286652148 5081480 168 18336537287738332413 5104073 3 9078298668331988903 513202 73 18054515707572492958 5219985 9 18343023255327709898 5969126 39 18340488851308899154 70251023 43 18341334393057362762 7164475 11 18120099390695206586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 16.39 4.5 1.83 16.46 8.6 0.05 -18.32 9.02 -4.9 1.3 -0.23 -0.36 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 20 11 7 12 14 24 15 23 17 13 3 5 6 18 19 8 10 1 9 16 21 22 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.54 15 0.12 16 -0.15 17 -0.15 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.63 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.65 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 49 0.45 5 -0.57 50 0.5 6 -0.73 7 -0.55 8 0.36 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 30 anion 6 10 12 13 16 17 19 rings 6 15 20 21 24 25 26 rings 6 18 22 23 27 28 29 rings 30 1 1 0 0 0 0 0 1 12