1549158 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 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 4 9 21 5 12 15 16 15 22 23 15 24 25 16 26 27 10 11 13 17 14 18 13 14 19 20 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -5.7516 2.7586 -2.7936 3.57 -3.2798 5.6996 4.9904 -5.1017 1.3598 0.8105 0.5256 -1.4068 -0.5727 -0.8577 4.695 -4.6458 1.4295 0.9412 -0.9915 -1.4993 3.1266 5.6266 6.538 5.8679 4.3435 -6.0936 -4.4584 -0.91 -0.6333 -0.0166 0.4309 0.1864 1.3023 -0.7525 1.6306 -0.4777 0.7893 -1.5907 -0.1699 0.9431 -1.4368 0.3619 0.3429 1.6782 -2.5832 1.9341 -2.3103 -1.5706 2.1805 1.1466 -0.8168 -1.5198 1.8394 2.4086 -0.6578 0.2346 0.6065 0.3441 -0.5311 -0.3809 -1.0675 -0.2866 0.3282 0.526 0.223 0.5135 0.6188 0.3156 -0.3176 -0.4688 0.6122 0.0687 0.7737 0.2331 0.1329 0.1213 -0.9298 -1.5728 -1.1984 -0.2463 -0.1864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A36600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.1742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261678181132929072 106641 1 10665526131162900116 11401426 45 18413385445047494624 117890 112 16515400755076937852 12507557 5 11963395124821653567 12670543 26 18271528602405127972 12714333 28 18040432200359545837 13533116 47 16805875196597383202 13760787 19 17458343056755652778 14123238 8 17603584127805979029 14251718 22 18413388761004924687 14350574 20 18059573637622718283 14528608 73 18410854369375351724 14911166 2 18343020007978824298 14993402 34 17775001293079177419 15048467 5 17894347782668774188 15501527 24 18343300383512465901 17834072 33 18060415841458594421 17834072 8 18408892828342661622 17834076 25 18113335310386364456 187816 3 18131634490849675731 19141452 34 11169917199069356544 200 152 16630528427209108307 20281389 69 17240196625394653453 20645477 70 18271810069172368366 20767249 213 17385723625076020908 20871999 31 18340762762157696463 21029758 11 18131071545492422016 21150785 3 18270962452537579828 21267235 1 18272652390063975007 21637258 2 14405179534741283020 23035841 295 17561082514661999151 23402539 116 18341890788120433621 23402655 69 18341324493004602021 23559900 14 16558457699630772394 26918003 58 8718828700069146287 293599 30 18334295361711276360 33382 64 14979684290197604254 366044 4 18408039623740007123 3759504 43 17895196640090006619 42 15 9727633912186919795 42788 4 18335420166375019729 465052 167 11239992395085539908 4990 188 17988925560976523015 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.25 13.08 1.39 0.84 0.52 0.07 0.05 -2.56 5.08 -0.35 0 0.05 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 604.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 22 21 20 23 10 15 16 18 19 12 26 9 7 4 3 17 11 25 5 6 24 14 13 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.38 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 0.55 16 0.65 17 0.15 18 0.15 19 0.15 2 -0.46 20 0.15 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.37 27 0.37 3 -0.18 4 -0.49 5 -0.21 6 -0.85 7 -0.85 8 -0.8 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 6 donor 1 7 donor 1 8 donor 4 4 6 7 15 cation 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 13