59015032 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 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 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 -4.5936 -2.5441 3.7808 3.0646 1.5607 -1.2188 -2.7047 5.2965 3.3569 0.803 0.9286 -0.5866 -0.4612 -3.4394 -3.2427 3.5303 3.3379 3.4245 -2.9978 5.8237 5.6239 5.6077 3.9593 2.3127 3.4879 1.2816 1.5084 -1.1592 -0.9372 -3.3193 -3.055 -4.5137 -4.9173 0.9424 1.8955 0.4732 -0.7252 -0.6761 -0.5858 -0.54 0.3036 1.8049 -0.0477 -1.2591 -0.0025 -1.214 -1.2596 0.8905 0.5031 -0.7941 -1.6594 -1.0353 1.1267 -0.6301 0.2833 2.6272 2.0419 1.7968 0.4062 -1.7496 0.4896 -1.6735 -0.7279 -2.2773 -1.3316 1.8652 -0.4382 -0.2716 -0.3747 0.2782 0.1598 -0.0599 -0.176 -0.2467 0.2499 1.1481 -0.9385 1.0384 -1.0483 0.9736 -0.294 -1.4429 1.34 -0.1736 -1.1122 -0.7406 -0.7161 0.8033 -0.1522 0.0257 1.3372 2.0117 -1.7158 1.82 -1.9104 1.9241 1.1033 0.7727 -0.5155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03847F7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.8974 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 14635166649718928468 11132069 177 15574711400105872090 11796584 16 10735876166843252965 12251169 10 13407081400750228626 12670546 177 17346027969610864605 13214271 11 18334012813293487207 13705890 14 11167939165140397646 13760787 19 18407755932650030810 13760787 5 17346607348041084822 14252887 29 13262674808197549648 14289901 80 17968099771512196202 14911166 2 16988840583736026158 14943859 89 18335419062605400042 14993402 34 15913322490032298335 15209294 21 16805599235567571069 15219456 202 18341057328305306623 16945 1 16845288328254653859 17834072 8 18131357393346609502 18186145 218 17203325645713651298 19026448 4 18261117361098612970 19026448 5 18040709264621413834 200 152 11455892460151247734 201361 129 18041554720269701082 20233049 118 18059850662886781544 20645476 183 18272645779513539150 20645477 56 18260270720429092611 20645477 70 17917151572377879742 20871999 31 17703497908810252375 21119208 17 18131353020811477852 21339142 149 17385730231089390867 21501925 9 11025796492107906074 21652331 79 18335419071174683861 22854114 59 16370723720959640050 23114952 82 17700703860669234229 231179 274 18412826872050863334 23402539 116 18187362168599868071 23493267 7 18411135831346108003 23557571 272 18335149721259538019 23559900 14 18337952282025977506 3545911 37 18259705583973385813 4175511 318 18060700614986032374 474 4 17531251681525727940 4990 188 15697999643259973804 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 8.79 1.56 1.02 3.61 0.49 0.12 2.91 -0.65 -0.4 -0.2 -0.23 -0.19 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 602.662 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 6 11 22 3 24 10 18 20 19 8 17 16 9 5 23 21 2 4 26 15 12 7 14 13 25 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 17 1 1