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-1.3759 -0.7811 -2.1408 1.6617 -2.5585 -0.6587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5BE1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.6102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10054150 59 12979860802582655761 10299344 5 17989210373992181117 10666366 153 17676481744132062661 11456790 92 17489593371902747529 11463208 3 18114186393656269851 11607047 141 13254527410620901604 12013929 2 18113896045017778733 12089408 11 18273498987271872449 12498461 61 18059849567343658230 12522641 33 12324239447689551280 12592606 108 18410572881740644446 13383665 225 13912876463337829399 13530399 1 11097841974971991959 14202775 3 18334580170179630379 14251764 18 17989211482136025877 14251764 46 17346599681888231118 14344974 52 13407089119392132694 14428016 248 7853576824820934063 14617042 71 10159691413628442482 150020 25 17095525119137558313 15198563 99 16370999663892348773 15247644 1 17676488341466411954 15419008 145 17988649553963302961 15419008 47 17385995218378340397 15461852 350 14779551205912406179 15510794 2 17531248387327789008 155225 1 9727632808618091254 15690457 1 18413668002973213718 16728433 110 18334293197807895340 1754911 235 11746939789198579786 20105231 36 17676211294953819731 20156587 128 13046212846173011992 2026 5 18337669703474903710 20766409 102 8935006984100541495 20771845 65 18408041823898107572 21102433 48 17988917890883189463 21267235 1 18408042901411905604 21315763 28 18413108372913909405 21362267 20 18337952411049966243 21362267 313 16199882661362509238 21792934 111 18059850675355406936 21792961 116 18113614573924546205 21895431 317 18340484478568942758 232437 2 18413670206265238270 23569917 315 18261680380605539139 23576562 1 14057583339515341135 335352 9 18409451397482039222 397830 11 17098066207149166481 4017518 198 16443066106433350795 4149490 64 18340207500464390178 437795 160 16128651977082649015 44280117 145 11383823876204957369 44389302 135 17847062155777914886 45377200 153 15864364587585883617 4625314 4 16226055529995557775 5028188 123 14490477508162670203 54039377 194 18408604743173866476 6081469 158 17967249801995517660 636775 8 13768221523661190801 6523845 18 17676482852465992878 9937071 3 18333168363036884242 9962374 69 18341325673767174326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.75 38.77 2.05 1.23 8.66 0.61 0.6 -25.88 6.94 4.42 -0.04 -3.18 -0.31 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1382.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 11 7 2 9 12 6 4 10 5 8 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 12 0.58 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 0.23 18 -0.15 19 0.13 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 19 cation 4 8 9 10 11 rings 5 5 6 15 17 19 rings 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings 32 0 0 0 0 0 0 0 1 14