1789058 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 37 38 39 40 41 42 43 8 8 8 7 7 6 6 6 6 6 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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 25 13 14 24 25 11 14 26 9 15 27 7 8 9 10 11 12 18 14 13 16 17 13 19 20 28 29 21 30 21 31 22 32 23 35 24 33 34 36 23 37 38 39 40 41 42 43 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 -4.328 1.8559 6.5876 -0.3927 1.808 -0.591 -1.7874 -0.7853 0.6149 -3.0721 -1.6641 -2.0735 -3.237 0.7507 3.0823 -4.2067 -2.7878 0.2155 -2.3131 4.2295 -4.0605 -0.0223 -1.2805 5.5823 7.8752 -0.317 1.7883 3.1261 3.3119 -5.2082 -2.6818 1.2031 4.0497 4.2624 -3.3046 -4.9382 0.7776 -1.4657 5.792 5.5817 8.6056 7.9078 8.1385 -1.4783 2.7214 -0.6462 2.9077 0.0862 0.0785 0.9547 -1.4081 0.68 0.4134 2.3357 -1.9341 -1.0324 2.1824 0.7088 1.2315 3.1605 -2.317 -3.3171 -0.293 2.603 -3.695 -4.1963 0.3581 -0.1046 3.916 -0.8566 1.1765 1.4228 0.8189 4.2356 -1.985 -1.0712 -0.827 -3.7236 3.239 -4.3729 -5.2655 1.1121 0.8438 -0.917 0.3415 0.6419 -0.6406 -0.112 -0.036 0.1956 -0.4907 0.0117 0.0763 0.088 -0.1711 -0.0473 0.2149 -0.1298 -0.3074 -0.0314 -0.2625 0.0357 0.3167 0.4725 -0.0986 -0.2622 0.2341 0.5127 0.2065 -0.001 0.2259 0.2954 -0.8608 0.7297 -1.0628 -0.0512 0.4349 0.7783 0.4913 -1.221 -0.2798 0.3018 0.7968 0.2413 -0.7686 0.9819 0.1829 1.2246 -0.5297 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B4C8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270665551151484160 10411042 1 17978511158885795147 10693767 8 17626646552167491343 10940486 97 18261962941928946628 10967382 1 17978510837200032497 1100329 8 18411421743203506545 11045977 3 18131625695611741632 11135609 187 18192702351017028413 11513181 2 18128815257396234534 11578080 2 13325757049588516344 12788726 201 18192731139491177862 12838862 33 18266161873545366629 13140716 1 18121789588790118707 138480 1 17257092563186415867 14363568 33 17333674682080352987 14790565 3 18194406589264760472 14844126 61 18336829792249224282 14866123 147 18410576201360370619 15021287 119 17167867461339484356 15042514 8 18264775531047810955 15927050 60 18197216949686027999 16719943 64 18409449168093838626 17492 89 17977383068624213682 19591789 44 18266463100833474323 20775438 99 16473704259776565519 21236236 1 18413388735340687364 21267235 1 18337957886752083011 21478907 32 18050570934866732171 2334 1 17617939571004601839 23402539 116 18413103953197064988 23419403 2 17202753938327396537 23536364 44 18195502983157880095 23559900 14 18196365047228409024 2748010 2 16249964020217096991 3178227 256 18337409166569055249 335352 9 18410854382682279621 3383291 50 18335983172380197322 350125 39 18409730656197712905 3882209 13 17047073155513174006 4073 2 18410294727681047458 484989 97 18191017006150505071 5364581 5 18055617659622538424 559249 180 18334856100352626130 58260988 114 16298966353667856402 58902169 19 17677350363936864966 7226269 152 18130508548426131784 9709674 26 18124594446978322100 9981440 41 18263089824997781811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 11.21 4.77 0.67 29.92 3.05 -0.01 -2.27 0.1 -4.9 -0.63 -0.06 0.07 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.154 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 6 13 10 9 8 12 3 5 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.09 11 0.12 12 0.09 13 0.4 14 0.62 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.37 27 0.4 3 -0.56 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.87 6 -0.06 7 0.03 8 0.03 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 4 6 7 9 11 14 rings 6 6 7 8 10 12 13 rings 6 7 10 11 16 17 21 rings 6 8 12 18 19 22 23 rings 25 0 0 0 0 0 0 0 1 6