59015020 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 8 8 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 16 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 30 2 31 2 32 2 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 6 14 15 19 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 -4.589 -2.5368 3.7784 3.0643 1.5603 -1.2194 -2.7052 3.3528 5.2946 0.9277 0.803 -0.4622 -0.5868 -3.443 -3.2386 3.5273 3.3384 3.4253 -2.9989 3.4842 2.3082 3.9539 5.6062 5.6232 5.8202 1.5072 1.2819 -0.9387 -1.1589 -4.5173 -3.0616 -3.3224 -4.9098 0.9491 1.8958 0.4755 -0.7257 -0.6786 -0.5896 -0.5393 1.8049 0.3079 -1.2594 -0.053 -1.2151 -0.0086 -1.2569 0.893 0.5077 -0.797 -1.6581 -1.0335 1.7942 2.0411 2.6291 0.2855 -0.6242 1.133 -1.7473 0.3994 -1.6719 0.4821 -1.3258 -2.2757 -0.7256 1.8729 -0.4394 -0.2708 -0.3742 0.276 0.1584 -0.0587 -0.176 0.254 -0.2473 -0.9407 1.1489 -1.0492 1.0404 0.9727 -0.2941 -1.4423 1.3374 -0.1785 -1.1126 1.3413 0.0307 -0.1462 0.8026 -0.7191 -0.7394 -1.7198 2.0131 -1.9125 1.8232 0.7707 1.1026 1.9234 -0.5167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03847F6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.8978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 14635166649708378948 11132069 177 15574429920860554906 11796584 16 10735876166843252965 12251169 10 13407081400766052866 12670546 177 17346309444577032260 13214271 11 18334012813298755463 13705890 14 11167938065623495126 13760787 19 18407755932650030810 13760787 5 17346888823012527238 14252887 29 13262674808197543152 14289901 80 17968099771512196202 14911166 2 16988840583751856910 14943859 89 18335419062610674794 14993402 34 15913322490021748839 15209294 21 16805599235567571069 15219456 202 18341057328305306623 16945 1 16845569803236639259 17834072 8 18131357389051642206 18186145 218 17203607120695636706 19026448 4 18261117361098612970 19026448 5 18040709264616139082 200 152 11455892460156515998 201361 129 18041554720274975834 20233049 118 18059850662886775048 20645476 183 18272645779513539150 20645477 56 18259988145946022447 20645477 70 17917151572377879742 20871999 31 17703497908810252375 21119208 17 18131634495777645500 21339142 149 17385730231089390867 21501925 9 11097854086166939514 21652331 79 18335419071169409101 22854114 59 16443062789984828138 23114952 82 17700703860669234229 231179 274 18412826872050863334 23402539 116 18187362168610424071 23493267 7 18411135831346108003 23557571 272 18335149721264812771 23559900 14 18337669707537639090 3545911 37 18259705583973392309 4175511 318 18060700614986032374 474 4 17531251681525727940 4990 188 15698281118236677964 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 8.78 1.56 1.02 3.61 0.49 0.12 2.92 -0.65 -0.4 -0.2 -0.23 -0.19 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 602.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 22 25 19 3 7 17 8 16 18 4 12 20 24 5 14 2 21 15 13 11 23 9 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 1 0 1 0 0 0 11 1 1