10668873 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 54 8 8 8 8 8 8 7 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 1 9 14 52 3 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 30 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 53 54 0.717 3.4381 4.7442 -5.2174 -4.4803 0.2153 0.2263 -0.752 -0.1294 0.4891 -1.54 1.2694 0.5968 -0.8864 1.3363 2.665 -2.756 -1.5336 2.725 3.3876 -3.7385 0.6224 -2.9489 -3.9293 1.6663 0.5627 3.6709 5.4996 -5.9205 -1.4409 0.6339 -0.9059 -0.2964 1.1276 0.6561 3.1926 -3.1016 -0.9558 -3.2103 1.8437 2.5995 1.3277 0.0724 -0.0638 1.5371 2.7236 4.2501 4.245 6.5613 5.3094 5.2569 -6.0025 -6.9335 -5.451 -1.9907 -2.15 -0.7806 -1.7536 0.1679 4.6683 2.342 2.1101 2.2375 0.9874 0.8348 0.1399 -0.5651 -0.4596 -1.3303 0.0564 0.9859 -1.6178 -1.4058 -0.7151 -0.0444 3.6063 -1.8756 -1.2483 3.5611 -1.2804 -3.5155 0.199 -1.1638 2.965 3.0273 2.5942 0.3724 1.2965 1.5422 0.5978 1.9923 -2.5135 -2.7603 4.5694 3.1626 2.9258 -1.9425 -0.3943 -0.9887 -4.0537 -3.5911 -3.9745 0.0099 0.1279 1.2043 -0.0783 -1.5773 -1.3966 -1.4008 -1.166 0.8495 0.1179 -1.7558 -0.4923 -0.5628 0.4812 1.8895 2.5253 0.1694 1.5572 0.5383 0.4208 -0.3775 1.6493 -0.3884 0.6548 -0.2727 0.7394 -0.7988 -0.956 0.6989 0.0435 -2.0395 -2.6258 -0.8295 0.1398 1.1915 0.415 1.8734 2.5799 2.9841 3.3627 -1.0179 2.4312 -0.6234 0.8896 1.2789 -2.4236 -1.6316 -2.863 -3.3448 -2.4875 -3.0303 -0.7244 0.0961 -1.6391 0.3203 -0.9358 0.4986 1.0667 1.2042 2.1538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A2CB4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16515955965989980337 11488393 25 17899434248165924673 12236239 1 16443338758777042683 12403259 226 18198622125488413602 13134695 92 17988919002978070219 13140716 1 17415538056138903962 133893 2 17971215809061949505 13544653 18 18059851736269928587 140371 6 18411146860953693947 14955137 171 18200315566304272248 15664445 248 18261112984811372506 16114785 44 15086562048368440880 17357779 13 18272075076927337721 1813 80 18409174294207120313 20600515 1 18340499905974652371 21033648 29 18059555997991645739 21285901 2 18198890431799450374 21703447 108 18266452106335161482 23419403 2 18199728341406995697 23557571 272 18264476300597047252 23559900 14 18263351650868416891 3298306 158 17756436211402263180 38695281 34 17834114530282183296 46194498 28 18188207731917730319 5104073 3 17845088459523300074 6669772 16 17832149698761446436 7495541 125 18041565848857032011 81228 2 18052561896963197739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 8.83 4.08 1.99 5.11 4.25 0.17 -6.76 -0.47 -2.24 2 -0.49 0.54 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 25 37 22 44 20 43 15 34 21 33 5 30 41 40 9 24 14 17 19 27 12 38 16 6 32 35 13 2 42 10 39 31 29 8 28 3 36 18 23 4 7 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings 29 1 0 1 0 0 0 2 1 2