3080846 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 11 17 11 4 9 27 5 6 19 7 20 21 10 11 22 8 23 24 9 25 26 28 29 12 13 14 30 15 31 16 32 16 33 34 18 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 3 5 6 19 3 1 6 4 10 11 22 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 -1.0695 -0.4296 -0.4876 -0.8779 -2.3831 -0.0735 -3.2015 -2.7246 -1.2155 1.4275 -0.5235 1.9116 2.2606 3.2878 3.6368 4.1503 -1.5603 -2.1279 -0.6985 -2.696 -2.6292 -0.2957 -3.1008 -4.2642 -2.9876 -3.2437 -0.6793 -0.8937 -0.9542 1.2871 1.87 3.689 4.3087 5.222 -0.7391 -2.3438 -2.5132 -2.9383 -1.3603 2.3588 1.588 -2.1533 -1.0086 -0.7343 0.2175 -1.9754 -3.1746 -3.3662 -0.0039 1.4478 -0.7856 0.584 -0.9885 0.3812 -0.405 3.5614 4.4569 -1.2447 0.0736 -0.4148 0.4028 -2.1945 -1.7906 -3.0287 -4.0791 -1.939 -4.1875 -3.6559 -1.2314 1.1998 -1.5941 0.8364 -0.5611 4.0744 3.3132 5.3876 3.95 4.6987 0.3435 -1.7304 0.6672 -0.1654 -0.0426 0.2624 -0.3882 0.4239 0.2932 0.1499 -0.5178 -0.8794 1.0801 -0.9828 0.9766 -0.0549 -0.2579 0.8226 -1.2214 -0.7136 0.9788 1.3252 -1.4583 -0.1961 1.4794 0.0876 1.6462 0.9426 -0.7318 -1.6436 1.8846 -1.7902 1.6983 -0.1366 -0.7707 -0.9824 0.3969 1.3567 1.5652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F028E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.8847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17688892838440372028 11646440 116 18412266147465455809 116883 192 18411985788278175126 12173636 292 18194680371823240356 12532896 13 18052535478376877188 12553582 1 18193573369651063679 12730499 353 17547021723669660113 12788726 201 18335140920866150698 13083527 12 16971090351464596098 13134695 92 18051683649176172407 13140716 1 18264491856715347106 13294875 104 17550368654132670344 136203 1 18410573972409247209 13681431 1 17829337126172746332 13955234 65 17256818213671784827 14178342 30 18264475222992500186 14955137 171 17546735214900918912 15490181 7 18051418361809789803 16945 1 18410017636810930478 18186145 218 10954274347437883230 18785283 64 17254289920594649697 19049666 15 18200029534916133214 19591789 44 17906459826972559427 20510252 161 18412257328937741760 20600515 1 18044356430442048716 20711985 344 18408603651904202042 21029758 11 18266448996408846255 21041028 32 18192445266968927539 21524375 3 17695335989158027540 23402539 116 18339066194330839918 23419403 2 17629175359880032345 23557571 272 18337104678961945044 23558518 356 18268703918378782908 23559900 14 18410005551400830486 25 1 17625255317401296132 2748010 2 18196646521899060558 3084891 72 18409439272441787247 3091708 16 9348049500182202489 350125 39 17975696082594867115 4175511 71 18121513594112368067 458136 41 17545333972956571953 532947 4 17259913343135819508 5902787 121 17899970831304916802 59755656 520 18121779418038471588 6442390 28 18051141297833570657 7364860 26 17473265851958563083 81228 2 18333735718982808888 84936 182 17262150333696358144 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 5.61 4.85 1.06 4.59 5.07 -0.16 -2.85 0.37 -6.58 0.88 0.4 0.24 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 729.013 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 26 41 12 57 55 23 34 59 52 53 17 4 46 14 48 44 33 9 28 36 16 40 20 37 25 50 30 29 49 56 51 38 11 10 47 32 31 45 8 35 7 2 22 15 18 43 27 42 21 6 13 39 5 19 54 58 3 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 27 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.27 6 0.2 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 cation 1 3 donor 6 10 12 13 14 15 16 rings 6 3 4 5 7 8 9 rings 18 2 0 2 0 0 0 0 1 1