67311556 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 8 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 25 20 8 10 15 14 15 11 16 10 24 20 39 40 8 9 11 13 12 26 27 14 20 17 18 16 28 19 29 30 21 31 22 32 23 33 25 34 25 35 24 36 37 38 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 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 4.1926 -0.8617 -2.4776 2.9467 -2.1271 4.6682 1.4799 0.4102 1.3061 -2.0017 2.7168 0.6037 0.6072 -2.9947 -1.1979 1.8831 -0.5546 1.1153 -4.2931 3.8875 -1.2013 0.4687 -4.4873 -3.3995 -0.6897 0.8259 2.2711 -0.198 -0.4927 2.0899 -0.9613 2.008 -5.1167 -2.1024 0.8658 -5.4717 -3.5379 -1.1933 4.4383 5.4981 -0.8345 1.1791 0.8253 2.0107 0.9719 0.3821 0.5971 1.4421 -0.6249 0.9682 0.923 -1.7629 2.5712 0.7502 1.083 2.8087 -2.317 -2.2569 0.5016 0.0922 -3.3653 -3.3051 0.4924 0.727 -3.8592 -0.3939 -1.0276 3.2607 1.2474 3.6765 -1.951 -1.8457 0.3225 -3.7975 -3.6889 0.305 0.7222 -4.6752 1.1385 -0.1617 -0.6798 0.6105 2.1033 -0.9191 -1.4498 1.205 0.3828 0.1088 1.2241 -0.1123 -0.1501 0.5133 -0.6785 0.8328 1.9343 -1.164 1.0583 -0.6866 0.3698 0.0903 0.4035 -1.3415 -1.0117 -1.847 -0.7964 2.1782 1.5564 -0.9112 2.7385 -1.7815 1.9967 -1.1399 1.0519 0.8286 -2.2767 -1.4274 -2.925 -1.3065 1.8416 1.4167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040317C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17689444097260379863 11421498 54 18131351865571134681 11578080 2 12182074973075744869 12236239 1 17989204820272699097 12422481 6 18046939183841771147 12553582 1 17473273076331315243 12592029 89 18186796959366691483 13140716 1 18263924500721520680 13583140 156 17458349662525727624 13836976 161 18408599275648791757 14747281 78 17605286081638597989 14787075 74 17489009557257112984 16945 1 18187370900479267176 17138139 8 17698973462023706695 17349148 13 18342457019629173298 17492 54 18334288747440730247 20691752 17 18122643668400355310 20775438 99 15827712603550291007 22907989 373 17905624533058509837 229495 10 16734361856135653526 23419403 2 14102984296155264865 23557571 272 16154007784987825721 238 59 18116407324805690693 3060560 45 18334848398943514740 34934 24 18041560347405086176 35225 105 17981343479521463063 352729 6 18269288995950978546 4340502 62 18341909480588115937 563151 248 16843349820709552899 57527452 28 16904332051142682799 6287921 2 17700138698961233343 70251023 43 17548411510693219551 7164475 11 17977664535042391430 81228 2 17398105436170478561 8272917 22 18338524019777625453 9981440 41 16193354005449664289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.71 6.69 3.94 1.63 0.24 4.14 -0.21 -3.01 0.65 0.5 1.35 -0.85 -0.24 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.594 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 8 17 25 14 19 23 13 20 15 12 10 16 9 21 6 5 3 7 24 2 4 22 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.11 11 0.4 12 -0.14 13 -0.15 14 0.23 15 0.04 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.37 5 -0.57 6 -0.8 7 -0.14 8 -0.02 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 15 cation 5 2 3 10 14 15 rings 6 12 17 18 21 22 25 rings 6 4 7 8 11 13 16 rings 6 5 10 14 19 23 24 rings 25 0 0 0 0 0 0 0 1 2