69448823 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 16 8 8 8 8 8 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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 16 17 17 17 18 19 19 19 20 20 21 21 22 10 14 12 13 15 17 15 18 22 16 14 16 29 9 10 11 12 23 24 13 14 15 25 26 27 28 18 19 30 31 20 32 33 34 21 35 22 36 37 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 37 -1.1206 -5.058 0.1779 -1.7335 3.6201 1.6132 0.9477 -2.6933 -3.9839 -2.6896 -1.372 -5.1221 -3.9193 -0.4194 -1.0306 1.8828 0.6282 3.3183 1.9688 4.4666 5.5431 4.9758 -4.1794 -3.9393 -6.0887 -5.0794 -4.0717 -3.8732 1.3367 -0.102 0.7272 2.3413 1.8892 2.7042 4.5261 6.6001 5.3775 -2.0194 -1.4299 2.2249 2.7616 0.2249 -2.6554 -0.4124 0.0052 0.7527 -1.3671 0.5283 -0.1302 -2.1989 -0.4656 1.919 -1.471 3.5805 -1.0897 3.705 -1.8425 -0.9322 0.3122 1.0075 1.6825 0.3162 -0.238 -2.4971 -3.0988 0.5196 4.2402 3.856 4.7318 3.4078 3.0391 -2.9135 -1.1549 1.3068 -0.1264 0.1959 -0.2701 0.8952 0.2077 -0.1888 0.1018 0.0506 0.1148 -0.0918 0.1421 -0.4133 -0.2403 0.0597 0.3054 -0.0195 -0.1741 0.0411 -0.8662 -0.0404 0.0841 0.2326 1.1635 -0.4615 -0.159 -1.5042 -1.2833 0.3805 0.2255 -0.6554 0.8815 -0.816 -1.9171 -0.4029 -0.1726 0.0675 0.3602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423B47700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.4306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.661 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18192429676111178860 10670039 82 18263943059760269958 10906281 52 18338818757022437519 1100329 8 18338236093127117995 11045515 52 18187362099537617205 11963148 33 17327173759304710859 12107183 9 17472978403036324514 12166972 35 17749393659274426342 12236239 1 17894911806517311906 13004483 165 18265602204524648035 13140716 1 18339653351141421609 138480 1 14663294979204451820 14787075 74 18187648037101353650 14931854 50 18046656614038933356 15196674 1 18411699889654155842 15352361 1 18410855456144489336 15927050 60 17620758718591451004 15961568 22 18410016538085436212 167882 2 18118124903286167324 17980427 23 17632022974916378689 18336668 15 18113902671545941212 18785283 64 18044380662779726421 19591789 44 16392405338624697554 20642791 178 18335996340765451717 21029758 11 18411978070591248147 21267235 1 18411426119685568659 21857420 4 15832775781808050086 221490 88 18191029117267105211 2297311 6 18342185436136601942 23352939 185 18272936028823235376 23366157 5 17897723399377714093 23402539 116 18341043051686419206 23557571 272 18129387012237261910 23559900 14 18339913913774811297 23622692 118 17915167147912430127 25147074 1 18058176205926221255 335352 9 18411135832295270893 34934 24 18337667512819705219 3524813 1 18059562573702399434 4214541 1 18268993094490506194 5104073 3 18341611460865164258 5283173 99 18115578232724520253 59755656 215 18339083684007725958 7364860 26 18267021850504026477 9981440 41 17327737808595147672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.27 10.5 3.82 0.69 3.52 4.01 -0.01 -5.46 0.02 1.05 -0.49 -0.03 0.2 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 21 28 6 23 17 3 30 22 20 12 19 5 16 25 10 14 15 11 27 24 13 7 8 2 18 4 26 29 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 -0.14 11 -0.09 12 0.28 13 0.46 14 0.1 15 0.81 16 0.71 17 0.28 18 0.05 2 -0.56 20 -0.15 21 -0.15 22 -0.01 29 0.37 3 -0.43 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.49 8 -0.18 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 8 10 11 14 rings 5 5 18 20 21 22 rings 6 2 8 9 10 12 13 rings 22 0 0 0 0 0 0 0 1 4