2824236 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 17 16 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 13 9 12 11 8 11 22 7 9 18 21 11 12 13 14 10 15 18 23 16 17 24 20 25 19 27 19 28 26 29 21 30 31 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 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 2.2114 -2.5828 1.9274 1.7353 -0.9804 -5.7022 -0.2436 3.071 -2.2487 -3.3574 1.2259 -0.8961 3.4153 4.0693 -3.1823 4.7579 5.4119 -4.6232 5.7563 -4.2686 -5.4962 1.0524 -0.5072 3.9059 -2.2119 -4.8614 5.0432 6.1907 6.8017 -4.1581 -6.3749 -2.8082 2.4828 2.5131 0.1932 0.4556 -0.5274 1.602 -0.2199 0.8003 -0.1244 1.505 2.7932 -1.5708 0.7529 -1.4514 -1.949 0.3745 0.2864 -0.9763 -2.3192 -1.8123 -0.5611 3.8015 1.8187 -1.8312 1.2918 -2.9974 1.1306 -1.2706 -3.3592 -2.4481 -0.1396 0.0822 0.0561 -0.0366 0.0064 -0.3883 0.0272 -0.03 0.0328 0.023 0.0054 0.0679 -0.0751 0.0243 0.393 -0.0657 0.0338 -0.3561 -0.0113 0.3727 -0.022 -0.071 0.0896 0.0616 0.7022 -0.686 -0.0998 0.0761 -0.0038 0.6575 -0.0548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B182C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18409158909834946950 10616163 171 18340207375826046230 10835480 77 18409438207031688573 108634 29 18261405450821260650 11806522 49 18407761434909006900 12516196 113 18343863337755657753 12553582 1 18341597244217127350 12596602 18 16988846111169298987 12760667 363 18341894091530363869 13402501 40 18409167731307772363 13544653 18 18408611365586266225 13631057 29 18412826863482027744 13685833 64 18336269024397353019 13911882 115 17988368074902406782 13955234 65 18055352706287964216 14790565 3 17184752935795185924 14840074 17 17989484143249099615 14866123 147 18268433434999128601 14931854 50 18114178610051642783 15183329 4 18334849486424756837 15196674 1 18339080389466284622 15352361 1 18410575093432485019 15927050 60 17622444265827910860 17492 89 18195808466891128006 17857418 61 18410011030924174561 19141452 34 18265620874942987353 200 152 18344143691846293265 20028762 73 18343300362613565054 20261772 1 17989201564529175086 20281475 54 18410580569394922832 20374829 77 18334855030641966969 20403669 9 18341618105089626919 20645477 70 18261951959222472065 21267235 1 18411144636018215958 21673915 165 18411419492735439386 221490 88 18335988665531923024 2215653 11 18410001148953578023 23424784 1240 18270412598124878910 23559900 14 18337945788061747657 239999 70 18272939332343980814 2871803 45 18334575720376389186 3004659 81 18113615707189127252 314194 84 18272366516096345367 329604 57 18408606959345232126 335352 9 18410291403160128237 3421961 26 18341048639496926097 4214541 1 18338517434859576640 46194498 28 17458904967490454069 463206 1 18266742561639821927 465052 167 18272093828659730294 5104073 3 18200306620546849592 5283173 99 18115016403747221573 559249 180 18411135806340941321 59682541 35 18272078453594559376 6431902 208 18410853282954756983 7970288 3 18339921640458614479 9709674 26 18196939868371079846 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.08 13.68 3.22 0.64 1.2 0.24 0 -8.13 -0.47 -0.93 0.12 -0.11 -0.04 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 17 12 8 32 20 15 21 7 18 16 24 11 33 29 6 5 4 10 2 27 14 9 19 34 22 3 35 13 31 28 30 25 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 10 0.05 11 0.72 12 -0.11 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.08 20 -0.15 21 0.16 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.55 5 -0.57 6 -0.62 7 0.14 8 0.12 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 2 5 7 9 12 rings 6 6 10 15 18 20 21 rings 6 8 13 14 16 17 19 rings 21 0 0 0 0 0 0 0 1 2