13802316 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 14 14 15 15 17 17 18 18 12 13 16 8 8 12 16 25 13 16 26 19 10 12 13 20 11 21 22 14 15 17 23 18 24 19 27 19 28 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 2.6827 2.6815 1.1408 -4.4188 -4.4193 1.8717 1.8714 -3.8619 2.4592 1.3637 -0.0081 2.3694 2.3689 -0.6426 -0.643 1.5881 -1.9212 -1.9216 -2.5607 3.4444 1.4741 1.4739 -0.1623 -0.163 1.734 1.7335 -2.3892 -2.3898 -0.5738 -0.5931 3.0349 0.5922 0.5823 1.2041 1.1947 0.3436 -0.8712 -1.9356 -1.3382 -0.0805 -0.091 -1.056 -1.0667 1.8867 -0.4986 -0.5091 -0.2249 -1.3555 -2.5904 -2.5976 -1.2723 -1.2913 1.7191 1.7027 -0.2922 -0.311 2.3719 -2.3676 -0.0123 1.0954 -1.0998 1.1677 -1.1775 -0.0013 0.0033 0.0079 0.0056 1.2879 -1.2876 1.2124 -1.2035 -0.0077 1.2101 -1.2059 0.001 0.0051 0.8829 -0.8616 2.1627 -2.1519 2.0328 -2.0468 2.1694 -2.1668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D29B4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17981624675124994652 11086676 242 17969203604146045064 11640471 11 17986659574917579112 12725867 57 18342738473421223550 13134695 92 18117820145286021902 13464514 151 18195539301264060796 14817 1 17545294408102352424 15238133 3 18114465543815319756 15775835 57 18271523194883144068 15852999 172 17274530053114861678 16945 1 18410573968288313923 17357990 137 18341607161317478930 17980427 23 17557106757577122248 18186145 218 18060140912492266175 18981168 100 18127143080355575354 19784866 9 17386006200223963012 20233049 118 18187086135372932964 20559304 39 18334293119738380306 20645477 70 10591754347458659089 23175994 123 18187926106564637506 23419403 2 17537958582639026258 23557571 272 16844435219101122559 23559900 14 15719386201346486815 251288 83 13768214942636830857 3060560 45 17988926617665442607 3286 77 17968081058550690267 474 4 18340197592085549441 549884 4 18270414865866857628 5939293 188 18339637940303527648 7364860 26 15647055954231636482 74978 22 18341337793848554279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.72 6.05 1.9 1.82 7.24 1.2 0 1.29 0 -1.17 0 -1.04 -0.29 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 748.825 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 9 2 3 4 8 7 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.57 10 0.14 11 -0.14 12 0.57 13 0.57 14 -0.15 15 -0.15 16 0.69 17 -0.15 18 -0.15 19 0.13 2 -0.57 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 1 9 anion 6 11 14 15 17 18 19 rings 6 6 7 9 12 13 16 rings 19 0 0 0 0 0 0 0 1 5