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-0.0887 0.8564 0.9785 2.3625 0.7071 0.4367 -1.4659 -0.8943 -1.8656 2.6308 -0.0158 0.1397 -0.4588 1.3359 0.197 2.1805 0.8717 -2.2502 -1.9353 -3.1842 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA44500000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 163.8917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.295 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17750216033611372291 10581848 127 17387981863404892701 10581848 31 18187646864701811037 11135926 11 17905591547995558576 11331351 85 17988926678037720793 11513181 2 17834963348668641827 12166972 35 17313095337976451642 12422481 6 17489591151673920429 13782708 43 17896594167188361547 14040221 97 17534341430013407060 14068700 675 18334017198228171414 14092694 8 17560784525773386094 14955137 171 18411135857268561227 15001296 14 16516258460621391070 15160629 131 18058455472878435252 15361156 5 18200877267488190868 15927050 60 17689154938644959002 15968369 153 18272928319557704152 22223350 30 17608385858351926291 23536364 44 18262506022767115524 3552219 110 17896056385610906371 469060 322 16950568718909513091 513202 73 18059289864411373214 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 850.45 14.7 5.45 3.37 6.27 9 -4.73 -13.3 0.59 1.17 1.77 -0.91 -0.74 2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1807.632 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 5 17 15 32 22 23 8 30 18 31 27 19 10 16 6 13 21 7 33 28 3 1 9 24 11 26 20 14 29 4 12 25 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.18 10 -0.48 11 -0.55 13 0.3 14 0.12 15 0.34 16 0.57 17 0.28 18 -0.14 2 -0.56 21 0.57 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.08 29 0.57 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.12 35 -0.15 36 0.28 37 -0.15 38 -0.14 39 0.14 4 -0.57 40 0.28 41 -0.15 42 -0.15 43 0.06 44 0.66 5 -0.36 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 7 -0.36 71 0.15 77 0.15 78 0.15 8 -0.65 81 0.5 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 19 20 hydrophobe 3 8 9 44 anion 6 14 18 24 25 26 27 rings 6 23 28 30 31 32 33 rings 6 34 35 37 38 41 42 rings 7 2 10 14 15 16 18 21 rings 44 2 2 0 0 0 0 0 1 6