5484207 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 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 13 13 14 15 15 16 16 17 18 9 10 11 13 12 26 12 17 8 10 22 11 14 9 12 19 20 21 11 14 15 16 17 23 18 24 18 25 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 8 6 12 9 19 2 1 10 1 6 11 2 7 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 2.1062 -0.6548 5.5978 3.6897 -5.6892 2.2979 -0.786 3.6907 3.7324 1.382 0.0598 4.2894 -2.1811 -1.9946 -3.3706 -3.1954 -4.577 -4.3973 4.2309 3.8247 4.5438 2.0072 -3.5016 -3.0758 -5.2873 6.0092 1.9369 -1.3451 -0.4601 -1.5216 -1.0188 -0.5381 1.2121 -0.1484 1.3871 0.3929 0.2094 -0.7927 -0.6683 0.7315 -1.2634 1.4858 -0.5027 0.9034 -0.5093 1.8188 1.7768 -1.4817 -2.291 2.5136 1.4508 -0.8736 -0.0582 0.6822 -0.6199 -1.2745 -0.055 0.7866 -0.171 0.7123 0.6171 0.3675 0.2629 -0.4983 0.2695 -0.165 0.3149 -0.5628 -0.0852 -0.5231 1.5942 1.6196 -0.0037 1.0112 0.6345 -0.8844 -0.8141 -1.4086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053AEAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.5149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.883 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17240202136006518841 11128504 68 16950570990751917062 12236239 1 16660642942808621242 12403259 415 18333723620403386133 12596602 18 14692279673058990942 12916748 109 18187082875402993553 13081056 2 18409444812748775313 13288520 33 18410857655199315495 13533116 47 17561366192402953730 13675066 3 18272363204697711145 13760787 5 16128649764847391808 14251718 22 18333453149026827644 14350574 20 18410858767258260973 14386348 63 18343586231050973894 14573314 32 18410856538175522390 14866123 147 17336194762577851650 15196674 1 18335416880936392217 15536298 74 18409163350451387640 15788980 27 16988840562298236397 15848702 151 18059861631795346967 15961568 22 17749952292791932244 17804303 29 18335138700426268937 17834072 33 18413108394182666908 17834072 8 18335415751597078117 17844677 252 18272938219293816993 17870717 6 18409737231397101951 18186145 218 18261384542418751313 19141452 34 18130507535024924207 19784866 240 17489036980702139390 200 152 17704352160535607083 20374829 77 18409446956095568578 20645477 70 18131354098811547462 20871999 31 18187654578636849020 21033650 10 17388273238544626804 21150785 3 16443070538375115455 21267235 1 18334299790513648611 221357 26 18411696591135233141 221490 88 18262806301158049320 2215653 11 18343016653751804237 2297311 6 18410299099045099253 23175994 123 17846498140803933601 23402539 116 18273206504968936229 23557571 272 18407761417254455813 23559900 14 18411975901332505728 239999 70 18411981377942899922 29717793 49 18343295986009397517 3004659 81 17968941882309874458 3545911 37 18341048622686185592 4214541 1 18409164403066521689 4463277 69 17346045455097758494 474 4 16371577041142076180 4990 188 18410856534149632118 5104073 3 18408599271011317113 5281201 14 18411702088529802876 59755656 215 18334010576080080791 633830 44 18409720764371000749 69090 78 18341325686573110587 7364860 26 18269275832430591288 77779 3 18409445907875829937 90127 26 18259708903972972193 9709674 26 18263645241325442370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 350.56 11.4 1.72 0.87 0.24 0.36 0.07 -2.1 2.03 -0.08 0.09 -0.62 -0.14 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 740.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.33 10 0.2 11 0.27 12 0.66 13 0.12 14 0.42 15 -0.14 16 -0.14 17 0.54 18 -0.14 2 -0.2 22 0.4 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.87 7 -0.62 8 0.43 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 3 4 12 anion 5 1 6 8 9 10 rings 5 2 7 11 13 14 rings 6 13 14 15 16 17 18 rings 18 1 1 0 1 1 0 0 1 1