10107 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 17 17 17 15 8 8 8 8 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 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 10 5 9 20 3 34 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 -1.9621 -4.9012 1.3586 1.2918 1.0283 2.7682 1.5489 0.2243 -1.2635 -0.0523 3.8286 1.9525 -2.1712 -1.4571 5.1008 2.1307 -3.3008 -2.5863 -3.5082 -0.03 3.5958 3.9632 1.1842 2.8917 -0.7601 5.9412 5.3425 4.9797 2.4375 2.8858 1.1975 -4.0212 -2.7368 -0.8809 2.5219 -1.8629 3.3044 -0.3586 1.1148 -0.2276 -1.2723 -0.8606 0.6382 1.4203 0.2396 -2.6181 1.0587 -0.54 0.2782 -3.269 0.2828 -1.3158 -0.9046 2.3708 1.2447 -0.4231 -3.1466 -2.6502 -0.8687 0.6394 -0.7188 0.9326 -4.3133 -2.7357 -3.2302 0.6013 -2.237 2.6401 -1.501 -0.4832 1.9932 -0.7048 -0.0873 -1.3591 0.6084 -1.6348 0.3558 0.6692 -0.5436 0.4245 -0.6034 1.0614 -1.3632 1.7796 -0.864 0.8008 -0.1619 1.6136 -0.179 0.3159 -0.1486 -0.1357 1.8275 -0.7639 -1.7461 -2.2328 1.6744 2.3664 2.3512 -1.6145 1.3579 2.226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000277B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.4048 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18334574689389130851 108231 29 18270414904827479424 11370993 70 17749674077351876798 12553582 1 18131624587103880399 12788726 201 17843124692969530273 14787075 74 18268720574689133572 16945 1 18186812378193879709 1813 80 16773259356169164412 200 152 18412833494442118974 20645477 70 17916013758858940023 21061003 4 17988934387319250817 21501502 16 18188487948141878095 23402539 116 17774735181691023764 23419403 2 16741643947052156427 23558518 356 17049367333103543253 23559900 14 17976521837661178170 3286 77 17987243403081747981 34934 24 17986132737112681233 474 4 9222964672867469455 5845 1 15983672469434796353 81228 2 17127043500163306881 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.57 7.32 3.46 1.78 0.55 0.26 0.29 -3.34 -3.39 1.04 2.2 1.01 0.63 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.528 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 56 35 50 33 7 59 48 53 61 30 62 34 37 32 64 63 11 23 46 44 57 55 17 22 14 52 49 29 4 6 42 9 41 47 60 15 58 43 39 18 2 3 40 13 51 28 31 27 38 16 54 36 20 24 25 65 21 26 66 45 19 12 10 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.05 11 0.28 12 0.28 13 0.18 14 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.01 25 0.15 3 -0.14 32 0.15 33 0.15 34 0.15 4 1.51 5 -0.35 6 -0.55 7 -0.55 8 -0.7 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 8 acceptor 6 9 13 14 17 18 19 rings 20 0 0 0 1 0 1 0 1 1