56699996 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 36 16 9 9 8 8 7 7 6 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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 13 15 16 17 17 17 18 18 18 19 20 21 22 14 16 19 19 20 36 21 11 14 13 21 33 9 17 18 23 11 24 25 12 13 14 15 15 19 16 26 20 27 28 29 30 31 32 34 22 22 35 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 36 -0.4892 -0.5732 -0.8378 -3.4147 -4.776 1.8753 -2.5328 4.8447 4.0421 -0.1341 2.5644 0.6455 -1.5314 0.5459 2.0211 -1.8664 4.4257 6.3448 0.0756 -3.1984 -3.8624 -4.1686 4.6587 4.4122 4.2413 2.6556 4.5067 3.3959 5.063 6.5927 6.6701 6.9244 -2.278 0.8558 -5.208 -4.3688 2.3661 -2.9088 -3.0734 3.2129 -1.3233 1.162 -0.8898 0.2801 0.1219 -0.1925 0.0013 -1.3682 0.0533 1.0093 -1.2602 1.391 1.5315 0.3377 -2.7407 1.8591 -0.5189 0.9499 -0.5935 -0.7516 0.9832 -2.1415 2.4307 1.4536 1.6718 1.2024 -0.5658 0.4107 -1.8703 -3.5071 1.2409 3.3708 0.3476 -1.1597 0.986 0.0452 -0.4695 0.5489 -0.1558 -0.5766 0.7366 0.1972 0.5451 0.2043 0.0415 0.3728 0.3821 0.101 -1.3525 -0.2777 0.0287 -0.0304 -0.2941 -0.2208 -1.2147 1.29 1.389 0.3905 -0.7324 -1.7142 -2.2325 0.3471 0.2486 -1.204 -0.1985 0.0661 -0.3289 -0.0622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03612C5C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.0994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17833831946866754770 10498660 4 18339079289791620300 10616163 171 18339920425024314097 10759866 29 18114177515135182218 10906281 52 18335996285515900217 10967382 1 18124307199918961121 11578080 2 17243565400716154439 12011746 2 18410851101005609231 12236239 1 18040713667521820896 12390115 104 18200605695856706489 12403814 3 17530956995203065724 13140716 1 17905593755153938099 13862211 1 18340479058108633890 14787075 74 18334856160192232371 14790565 3 18410581677633856208 15042514 8 18194683889554572763 15196674 1 18339358561365322378 16752209 62 18411975875625537792 16945 1 18268135625380472171 17980427 23 17749401346786208581 1813 80 13398640471838898752 19591789 44 18412821399824626298 20602899 9 16558755645617704846 20871999 31 18412826893362409732 21267235 1 18340771537371487219 22182313 1 18198085671262263390 2334 1 18412255130236083593 23366157 5 17899981525726043514 23402539 116 18341890788574153332 23557571 272 18273502277749415388 23559900 14 17911509896737898058 2748010 2 18412536592343755521 3004659 81 18337393739410283894 34934 24 18267859489744630849 350125 39 18410856573052770929 3759504 43 17967253134858828338 474 4 17095812130754686684 474229 33 18410011052573402691 4990 188 17989210322194175732 5104073 3 18338793395140160009 5486654 2 18410572911947976751 559249 180 18410291373005744490 59755656 215 18343580742246365231 7364860 26 17910950236549798027 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 420.35 10 3.01 0.87 8.78 1.02 0.1 -3.37 2.33 -2.37 0.03 0.54 0.05 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 906.701 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 6 7 2 8 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 11 0.17 12 -0.14 13 0.06 14 0.3 15 -0.15 16 -0.01 19 0.82 2 -0.34 20 0.12 21 0.62 22 -0.14 26 0.15 3 -0.34 33 0.37 35 0.15 36 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 9 0.14 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 8 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 17 18 hydrophobe 5 1 10 13 14 16 rings 6 6 10 11 12 14 15 rings 6 7 13 16 20 21 22 rings 22 0 0 0 0 0 0 0 1 44