6219464 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 16 8 8 7 7 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 26 26 27 17 21 25 51 25 6 7 8 17 22 13 14 19 28 29 20 30 31 11 12 17 12 15 16 18 32 33 34 15 35 16 36 37 38 25 39 40 41 42 43 44 45 46 22 23 24 26 47 27 48 27 49 50 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 11 17 12 10 34 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 3.5356 -1.3187 0.4296 -5.3866 3.1055 -3.9774 -6.1168 -6.1227 1.125 -1.2056 0.551 0.2634 -3.2779 -3.283 -1.8842 -1.8893 2.5447 0.4025 -6.1633 -6.283 4.9067 4.4768 6.2647 5.4425 -0.1355 7.1997 6.7962 -5.7374 -7.1521 -7.1284 -5.6886 -0.4301 1.1431 0.6441 -3.756 -3.7653 -1.3497 -1.3594 -0.2657 1.3652 -6.6307 -5.1697 -6.7539 -6.8032 -5.3253 -6.875 6.5871 5.1382 8.256 7.5377 -1.6544 0.8295 3.8911 4.4637 -0.7594 -1.1426 -0.8146 -0.892 -0.5555 0.051 -0.9231 1.4431 -0.9806 -1.0113 -0.6725 -1.066 -0.727 -0.1969 2.2623 0.4185 -1.8493 -0.0582 -1.079 0.1347 -1.9355 3.6455 -0.7268 -1.7491 -1.7078 -1.1882 -0.1817 0.235 1.3877 2.0039 -1.9887 -1.1282 -0.5169 -1.2196 -0.6167 1.7573 2.3826 1.2029 0.7746 0.3046 -2.6008 -2.2807 -1.6782 0.9308 -2.7372 -0.5948 -2.4094 4.7913 -1.0936 1.1556 -0.1729 -0.1016 0.512 -0.0909 -1.3468 1.1301 -0.2148 -0.0693 -0.4585 -0.058 -1.2816 1.1106 -1.2707 1.1213 -0.1743 0.8236 -2.1049 1.9015 -0.5412 0.3122 -0.8414 0.8841 0.5421 -0.2622 0.5896 -1.9725 -1.1307 0.8957 1.7529 -0.9467 -1.1898 0.1017 -2.2476 2.069 -2.2047 2.0639 1.5298 1.334 -1.4994 -2.391 -3.0196 1.2975 2.2057 2.8063 -1.5055 1.5509 -0.4815 1.0308 0.9576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005EE6C800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13973671842331926198 102385 1 17622731920671833742 11265709 11 18413109463492561824 11545043 162 17531245102321405091 11646440 116 18411142449953930122 11823591 26 8646490687215652792 12166972 35 17967821577821947372 12236239 1 18060702813956955878 12516196 113 18410854382450333074 12788726 201 18336539413767943994 13004483 165 18341888598072325220 13533116 47 18409728431605692042 13540713 5 17628919229726803471 13590594 115 18412827993190984065 13685833 64 18040720272770481354 13782708 43 17749394835979992627 14068700 675 17775000211180286745 14347329 18 17024283285898324333 14933364 13 17167863062538774326 15021287 119 18130224960742034895 15183329 4 18342454841975590623 15276724 80 18343864416336274700 15849732 13 17846495954675960519 16087824 20 18268711598741404001 16992727 255 18044085757862963645 17980427 23 16773516667923299761 18006028 8 18412541007480426118 1813 80 18202010936278377852 19301679 30 18267873791585339186 21236236 1 18339643330408154957 21267235 1 18261116249593607366 21641784 216 18261408710674779340 21792961 116 18187922842036045222 23559900 14 18197771301199020043 249057 3 18201147841827199367 283562 15 18336827468703162642 3004659 81 17967247599020230958 345986 75 18261939757357430946 4073 2 16009039418717260378 4098825 35 17313387841674453782 4258327 124 10519118504952687386 437815 12 18408037420843381239 5104073 3 18265042532986755730 5171179 24 18058994172835158169 5219985 9 18342736321205011728 58083652 198 18411695517266938793 5969126 39 18272082760650652284 6009941 240 17749389226736197077 6086070 43 18338498838526794191 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.8 18.33 3.15 1.49 4.07 5.77 -0.16 -12.26 -1.12 0.26 1.32 -2.55 -0.15 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 16 2 6 21 5 15 1 11 20 13 19 18 7 12 9 8 17 4 10 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.08 10 0.03 11 0.14 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.33 18 0.06 2 -0.65 21 0.04 22 0.23 23 -0.15 24 -0.15 25 0.66 26 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 6 0.1 7 0.37 8 0.37 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 5 1 5 17 21 22 rings 6 21 22 23 24 26 27 rings 6 6 10 13 14 15 16 rings 27 0 0 0 1 1 0 0 1 1