68240906 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 35 8 7 7 7 7 7 7 6 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 16 16 16 17 18 19 19 19 20 20 20 21 8 9 11 8 12 10 11 12 19 20 12 15 21 34 35 10 13 14 15 22 17 23 18 24 25 17 18 21 26 27 28 29 30 31 32 33 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 29 30 31 32 33 34 35 -5.8409 0.2794 1.6664 1.8638 3.3176 4.0392 -5.0363 1.4713 -0.9943 2.4408 0.5672 2.9873 -1.2066 -2.0582 3.7674 -3.5466 -2.4827 -3.3342 4.7035 2.2732 -4.8773 -0.1884 -0.4236 -1.9263 4.614 -2.5772 -4.1463 5.2204 5.2234 4.8032 1.6532 1.6322 2.6797 -4.3088 -5.9542 -0.2484 1.4188 -0.5709 2.9844 -2.2252 -0.0003 -2.1277 0.7536 0.8572 1.7419 2.7555 -0.853 -0.4173 1.5692 1.3242 -0.2674 -0.9796 1.0069 -2.6422 -3.2263 -0.8534 3.5271 -0.9913 2.5563 1.9971 -1.9672 1.5794 -2.2148 -2.3298 -3.7307 -3.1865 -3.0774 -4.2411 -2.6909 -2.5614 -0.5331 0.0825 -0.0503 0.1726 -0.159 -0.027 0.5057 0.0342 0.0553 0.0914 0.1651 -0.0752 0.5812 -0.4986 0.058 -0.0009 0.5531 -0.5268 -0.1886 -0.2084 -0.0311 0.2347 1.0662 -0.9337 0.0959 0.9882 -0.9672 -1.0549 0.7238 -0.2595 0.6941 -1.0845 -0.2758 0.9265 0.4907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411460A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.4264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267304236256767278 108634 29 17750524051095198747 10967382 1 18411138060871600706 114674 6 18334856134332985650 11963148 33 18263354949383078306 12107183 9 18055084168543481289 12363563 72 18267875994876733542 12403259 226 18408317778986644197 12403259 327 14692556703018941590 12553582 1 18342447124140912278 12596602 18 16916788538806524603 13140716 1 17910105047389911112 13402501 40 18335140903422991906 13533116 47 18271807960527418689 13544653 18 18336554849569162417 138480 1 18411138017895742360 13955234 65 18198904905792259057 14863182 85 18410862088027603910 14866123 147 17620758284530813241 15196674 1 18410292475830871869 15352361 1 18338798901372946790 15635459 17 18408325492647375746 17492 89 18411699911324541355 19930381 70 18338234843386879179 200 152 18130787910474000753 20281475 54 18338804416132105792 20645477 70 18334855060432399003 21033650 10 16588586375015033733 21197605 99 17907023124856229595 21267235 1 18411989044127317806 21279426 13 18262792961754778981 21285901 2 17967525770671252005 21478907 32 18267022760868658585 221357 26 18335979788166695237 221490 88 18408608058450859898 2215653 11 18408597059741020815 22224240 67 17986378096474427400 23559900 14 18408599288328088561 2871803 45 18260265235202188666 3004659 81 18114463358072540006 33824 294 18411418457827357434 3421961 26 18413106156399002744 3882209 13 17036658104301369263 46194498 28 17749108932464394261 463206 1 18412261774297952015 495365 180 18127121098771243305 5104073 3 18342457010886531337 6433294 58 18410294739442953219 6443956 14 18409169895981260908 7364860 26 18411698828776232248 7970288 3 18267020544792744926 9709674 26 18334297608285341835 9777508 108 16902423655798033520 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.41 10.36 3.33 0.68 8.42 0.57 0 6.68 -0.75 -3.42 0 0.22 0.02 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 873.578 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 214.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 6 8 2 9 3 11 4 10 5 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 10 0.23 11 0.04 12 0.72 13 -0.15 14 -0.15 15 0.16 16 0.09 17 -0.15 18 -0.15 19 0.37 2 0.33 20 0.37 21 0.54 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 34 0.37 35 0.37 4 -0.57 5 -0.84 6 -0.62 7 -0.8 8 0.11 9 -0.02 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 7 donor 3 2 4 11 cation 4 3 5 6 12 cation 5 2 4 8 10 11 rings 6 3 6 8 10 12 15 rings 6 9 13 14 16 17 18 rings 21 0 0 0 0 0 0 0 1 2