3106750 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 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 3 -1 5 -1 11 1 12 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 26 27 27 28 28 28 30 31 31 32 33 33 34 34 35 35 36 36 37 38 38 39 26 29 11 11 12 12 13 15 40 14 15 18 26 46 23 29 49 30 32 14 17 19 16 21 22 18 41 20 20 42 43 24 44 25 45 24 25 47 48 27 30 31 29 32 33 34 35 50 36 38 51 37 52 37 53 39 54 55 39 56 57 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -5.3427 5.8298 -8.5215 -6.5325 8.5056 6.5754 -0.7893 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-0.7567 -0.6841 1.7141 0.3413 -1.6854 -0.5694 1.8288 0.3745 0.687 -1.6522 -0.6224 0.134 0.2437 0.5787 0.615 -1.0677 1.3366 0.5471 -1.2081 1.1882 0.383 2.6078 -2.4906 -1.434 2.807 1.1593 0.777 -2.4283 -0.5971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F67BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.0529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458067050036940587 10533779 47 15574705869037003456 10930396 42 16226048895331265119 11061554 47 18337387240370404056 11409948 35 18263083229131574006 11410812 94 15841282445752871617 11456790 92 16081089289966042796 12013929 2 18271814506611829470 12098696 120 18186809058242500654 12522641 33 17632300047024311774 12559415 43 18334568045017474941 12758862 11 18201721781625718928 12838862 33 18334002900218928029 13530399 1 17604723286989626356 13947947 74 18341898472460810065 14344974 52 17989486346946863571 150020 25 18131354133398002834 15461852 350 16343982511893542061 1577012 14 18333165072517390083 16087824 20 18334016060289139869 1754911 235 17846498131855126973 1818759 1 9799692614432035041 19302320 297 17167868590746967908 19315958 150 18041282084404822258 20156587 128 15697728004249098355 2026 5 8358273539632441184 21362857 166 12678917735968094404 21792934 111 17846777413517151032 21867018 265 16415473883524303597 21895431 317 10447657859950732340 23524908 199 17988934328149883158 23576562 1 17702652410438846405 3991529 128 17968105221794032968 44280117 145 18127692840512520839 4760202 170 17632293506511611568 5028188 123 17275101722764400133 54039377 194 9871750187011035475 5470011 282 13830122910342026611 57303763 39 12974187210770781128 636775 8 11887953272247131941 6673363 416 18131070425550430097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 737.5 43.62 2.42 1.66 12.14 1.42 0.55 -31.46 3.78 -1.2 -0.9 -1.2 -0.96 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1656.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 24 13 4 8 16 25 18 11 9 14 5 3 15 17 23 10 6 21 19 20 2 26 22 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 -0.55 11 0.91 12 0.91 13 -0.15 14 0.23 15 0.13 16 0.05 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.09 29 0.54 3 -0.52 30 0.13 31 -0.15 32 0.13 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.52 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.37 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.52 7 0.03 8 -0.57 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 3 7 8 15 cation 5 7 8 13 14 15 rings 6 13 14 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 27 30 31 34 35 37 rings 6 28 32 33 36 38 39 rings 39 0 0 0 0 0 0 0 1 14