1937940 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 14 15 15 16 16 17 17 18 8 10 12 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 24 17 25 18 26 18 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 19 11 2 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 -5.8098 2.3325 -0.3377 4.2322 3.3258 1.9595 0.9061 2.2329 -0.2012 0.7523 -1.5832 3.2515 4.6504 -2.2314 -2.2165 -3.5432 -3.5283 -4.1917 -0.1387 1.8979 5.4495 4.7051 4.7885 -1.7375 -1.711 -4.0477 -4.021 0.7915 -2.3818 1.5522 1.8862 -0.2709 1.6654 -0.4843 -1.1558 -1.2406 0.988 -0.7375 1.1379 -0.8839 -0.5314 -0.4795 -0.0567 -0.005 0.2062 -2.3266 2.68 -0.1477 -1.6049 -1.4253 -0.7332 -0.6408 0.1034 0.1957 0.0023 0.0067 0.0037 0.0288 -0.0139 0.0118 -0.0029 -0.0043 -0.0064 0.0037 -0.0042 0.0085 -0.0245 1.2045 -1.2109 1.2065 -1.209 -0.0003 -0.0099 0.023 -0.138 -0.8465 0.9169 2.1513 -2.1594 2.156 -2.1569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D921400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.5257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17632571651970645984 11471102 20 18410573998342340660 11543360 7 15482112803189757152 12236239 1 17775283855152118847 13140716 1 18338231691291990146 13581323 91 14851599990408089243 13675066 3 18113622321438821665 14386348 63 17821732723740857019 15196674 1 18410856602594776259 15219456 202 18114181960004125675 15375358 24 18187081775653878435 15653759 3 17167580514030735675 16945 1 18410855464887482662 17834072 33 18343862247277186727 1813 80 17771639944748214558 18186145 218 18040429997125816374 18785283 64 17605853631570525525 19049666 15 17677886838567400703 19784866 34 18340202020191602208 200 152 18202559566494160425 20279233 1 17967817149853102683 20645476 183 17775279508856342439 20645477 56 17894349965166210167 20645477 70 18412544293072671246 21267235 1 18340776952745187206 23175994 123 18187089420917256933 23402539 116 14979952537323759369 23402655 69 18272931635208769661 23557571 272 16732983076901394231 23559900 14 17240486862442459306 25 1 18336542802159542862 2838139 119 18268423535200244597 296302 2 18410294747852714701 335352 9 18410856551704255966 34797466 226 15123228900658704304 34934 24 18340763831756994602 4072396 5 18336814334983328418 474 4 18339642359861480336 5104073 3 18337106864456838162 77492 1 17703790310415852559 8272917 22 18342741767207875007 9981440 41 17051306257308342016 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.73 10.01 1.69 0.94 3.68 0.11 0 1.97 -0.01 -1.94 -0.01 1 -0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 735.821 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 191.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.03 12 0.69 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.15 2 -0.57 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 11 14 15 16 17 18 rings 6 5 6 7 8 10 12 rings 18 0 0 0 1 1 0 0 1 3