3143083 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 16 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 20 20 21 21 22 11 16 8 12 17 34 17 19 22 18 16 18 33 9 13 14 10 23 24 11 15 12 25 26 27 28 29 30 31 32 16 17 19 20 21 35 22 36 37 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -0.3114 -4.2796 0.7946 -1.4124 4.1731 2.3961 1.627 -4.4999 -3.3759 -2.036 -1.9265 -3.0817 -4.6201 -5.8403 -0.7584 0.2683 -0.5252 2.5945 4.0057 5.132 6.1555 5.5207 -3.5208 -3.4231 -3.2169 -2.9471 -3.6767 -5.3579 -4.9239 -5.8198 -6.0882 -6.6528 1.9593 0.901 5.2494 7.2222 5.8666 1.7115 1.4012 -2.6081 -3.1057 -0.829 2.1649 -0.0628 0.1566 -0.8508 -0.1925 1.1811 2.1202 0.3807 -0.3832 -0.8216 0.0988 -2.2437 0.955 0.4904 1.2033 0.2269 -0.9931 -1.2258 -1.7086 2.6043 2.9026 0.7104 1.1614 -0.5372 -0.502 -1.3501 0.32 -1.0234 -3.5832 2.2772 0.3916 -2.0164 -0.1429 -0.5338 -0.0438 -0.0928 0.0512 -0.0158 -0.0652 0.1658 -0.1894 -0.1507 -0.1778 -0.1903 1.6818 -0.3519 -0.1093 -0.1007 -0.0829 -0.0256 0.0392 0.087 0.136 0.1117 -1.2112 0.4901 0.7824 -0.944 2.1283 1.8991 2.1965 -1.4414 0.0981 -0.1353 -0.0517 -0.0268 0.0884 0.183 0.1307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002FF5AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.9283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261948652926219472 10411042 1 17833830847882641103 10906281 52 18129964354695033996 11578080 2 16590257585998293303 12011746 2 18335133203005091877 12107183 9 17614837414621007112 12236239 1 17748826311063633156 12390115 104 18200044931978497505 12403259 415 18411971464562963848 12592029 89 18335421227564661002 12715332 25 18271806856093128015 12788726 201 17917153797671871768 12916748 109 18411422795617959564 13140716 1 18193848265233268465 13402501 40 18412545392826580206 13533116 47 17775288223445342054 13583140 156 16950554502425195363 13862211 1 18410289207350275118 14251764 18 18410570691850571016 14341114 176 18408327691834349800 14617045 38 18409174303409153238 14790565 3 18410296882726326064 14866123 147 18337106873052845939 15042514 8 18263930015370143475 15099037 51 18411418423224993412 15196674 1 18410009927107023476 15295992 7 17774439507130491680 17844677 252 18409172095332272124 1813 80 16877944919543918052 19141452 34 18411417358305388062 19489759 90 16877942724604892397 19591789 44 18338515343521382595 200 152 18060415815689069853 20028762 73 18201434826582643879 20645477 56 18409444817233757004 21033648 29 18337091419834289744 21236236 1 18341893060564782719 21267235 1 18409173215938272069 21279426 13 18196091045436290806 21478907 32 17907576187858044103 21682296 61 18269281153546898446 21781051 124 18042994084186212979 21859007 373 17897135010523637284 22224240 67 18413395341480346011 23402539 116 18343294885891140765 23536379 177 15841557353128545292 23558518 356 17828201331104462834 23559900 14 18272083959568948768 3004659 81 18334014961594715118 335352 9 18410572915789055917 350125 39 18410011026798551509 3545911 37 18412826898211141484 4073 2 18114744962647070514 4214541 1 18410291428418183268 474229 33 18410575093691071351 5104073 3 18339357595567218346 542803 24 17203611488777817656 559249 180 18261385599539596162 59755656 215 18409448046606097799 6138700 20 18337391531164103990 7226269 152 17917714586776714632 9709674 26 18343305877409036822 9996256 80 18343018908662739111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.27 13.09 2.39 0.76 9.1 1.16 -0.22 -1.56 -1.21 -0.45 0.18 -0.73 -0.08 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 8 11 13 4 6 3 12 9 5 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.71 19 0.05 2 -0.56 20 -0.15 21 -0.15 22 -0.01 3 -0.65 33 0.37 34 0.5 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 5 5 19 20 21 22 rings 6 2 8 9 10 11 12 rings 22 0 0 0 0 0 0 0 1 4