70699533 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 53 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 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 5 11 27 11 5 6 17 18 7 11 8 9 10 19 12 13 10 20 21 14 22 15 23 16 24 16 25 26 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 1 4 7 11 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 2.3759 2.9593 4.0641 0.7045 2.1024 -0.3617 2.3691 -1.7834 -0.0112 1.3709 3.1552 -2.5994 -2.3054 -3.9375 -3.6434 -4.4594 0.374 0.7597 3.3887 -0.755 1.5782 -2.2094 -1.6862 -4.5727 -4.0503 -5.5012 3.6357 -0.2248 2.1774 0.6684 0.5625 -0.014 -0.4953 -1.357 -0.1014 -1.7466 -2.1348 0.9478 -0.7548 0.9227 -0.3839 1.2935 0.6402 1.2501 1.166 -1.7249 -2.5137 -3.1041 -1.5517 1.4403 -0.8917 2.0902 0.9291 2.8205 -2.423 -0.3556 0.9476 0.0348 -0.2984 0.2637 0.3295 0.1219 0.6183 0.7721 0.1801 -0.8016 0.9121 -0.9352 0.7786 -0.145 -0.7554 0.9528 0.4186 0.812 1.2124 -1.4302 1.6405 -1.6551 1.3945 -0.2489 -0.0538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436CA0D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.1268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18334577893355404419 11543360 7 17060618923300558349 11715629 250 18340768148278462813 124424 183 14923934657123395639 12633257 1 14996282488061501797 12707595 3 12535627150291934031 13134695 92 18042117653349318318 13296908 3 13254792409042643715 13581323 91 13262395553381275251 13583140 156 14273736312860030687 13705890 14 16486979470599969478 14144814 61 18340486673502010883 14897335 6 18408881849736469811 15342168 16 18041007279675385189 15536298 74 18343300327762481962 15669948 3 17775271777814943519 15775835 57 18411699876700480765 16945 1 18040722450133861678 1813 80 17834959668098161166 18186145 218 18340495486416167197 19422 9 18201153265785318087 19786989 88 16878242916711306695 20231682 184 18201719591530013988 20279233 1 16588023485739442667 20281475 54 15267345111210888319 204376 136 18114744940222674274 20645477 70 18340200787494082839 21524375 3 18337104661402371674 21639500 275 18261383455913065509 22169311 14 13767924628554095661 2255824 54 18335983052068098762 22854114 111 18335423426423963633 23402539 116 18201991162211971548 23419403 2 14591170005872350702 23557571 272 18128825333241258559 23559900 14 16701464450814869188 3082319 5 17489594445692082461 42 15 12396297049889709785 474 4 18335138725805812648 4990 188 18060148612983428326 5262128 65 17559698211894393036 57096353 35 18272078431618536583 58051976 378 17489583493446298135 6333272 397 18335422429833425401 633830 44 18340219530572853669 7364860 26 18269836424183093018 77492 1 18272082752355798475 94968 8 11815897868500080540 9709674 26 17703795842212443671 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.47 7.73 1.76 1.5 4.89 0.12 -1.08 -2.75 -0.73 -0.99 0.47 -1.09 0.22 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 684.581 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 191.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 13 12 7 6 9 2 11 14 8 3 10 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.19 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.57 4 0.14 5 0.39 6 -0.17 7 -0.29 8 0.03 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 5 6 7 9 10 rings 6 8 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 1