24905147 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 14 14 14 16 16 17 17 18 19 20 20 21 21 22 23 22 39 3 8 11 9 25 11 19 12 18 15 19 15 36 37 13 14 24 10 12 11 15 16 26 27 28 29 30 31 17 32 18 20 21 33 22 34 23 35 23 38 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 3 10 12 5 16 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 6.3852 -2.9203 -1.634 -3.958 1.3743 -2.3493 -0.0183 -4.0485 -0.7331 -1.5742 -2.9155 0.6014 -3.8827 -4.158 -1.3379 1.4634 2.734 2.5955 -3.602 4.0059 3.8496 5.105 5.0176 -4.9791 -1.3424 -2.9957 -3.7896 -4.7527 -3.2845 -4.2444 -5.0439 1.4421 -4.4143 4.0621 3.7965 0.4241 0.048 5.9485 6.3272 0.7197 -1.004 -1.4214 1.2517 -1.5495 3.0672 2.6603 -1.7906 -0.3792 0.8304 0.4095 -0.4064 -2.1587 -3.0329 2.1734 0.7512 0.3545 -1.1113 2.55 0.995 -1.8958 0.2193 -1.2326 -1.2221 -2.3788 -2.7785 -1.2638 -2.7223 -3.6862 -2.7593 -3.6177 1.6547 3.2668 2.0761 -2.976 2.4004 3.6637 -1.7919 1.6902 0.1247 -0.3111 -0.2008 -0.1415 -0.1081 0.0608 0.1072 0.111 -0.1214 -0.0973 -0.1879 -0.0848 1.5795 -0.7636 0.0249 -0.0146 0.0063 -0.0558 -0.0219 0.0679 -0.051 0.0687 0.0089 -0.01 -0.3435 1.7518 2.2048 1.9336 -0.6608 -1.821 -0.4938 -0.5966 0.0133 0.1124 -0.0953 0.9872 -0.0403 0.0134 0.1612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017C05BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.3505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.243 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268974429143088594 10411042 1 18195244645180392119 10616163 171 18412262800699858918 10906281 52 18129108827454036941 11045515 52 18114738334732103357 11315181 36 17603867845024695570 11405975 8 18265331716548982538 12107183 9 17759797044864866858 12403259 226 18341607152954741984 12403259 415 17988637532708036944 12553582 1 18194697079636372799 13073987 5 18335416864389461050 13140716 1 18339080384765129193 13167823 11 18408319965341288586 133893 2 16155143661396672908 13544653 18 18335143149875400047 13583140 156 17845924178617388978 138480 1 15961460943395766845 14341114 176 18337678512114567916 14508225 48 18338220687749256437 14787075 74 18116433837343662498 14790565 3 17764875697479596673 15042514 8 18409736136597172585 15196674 1 18411136914226134966 16087824 20 18411134703252174133 17349148 13 17821731658620746026 17492 89 18410856525792624622 17844677 252 18411987966269738142 18927931 339 18411425024547938903 200 152 18260544567095940919 20510252 161 18413390929715599963 21033648 29 17774986991233597922 21065198 57 18339360739151111710 21236236 1 18411419509614342427 21267235 1 18410300249753644502 221490 88 18410577305578110368 23227448 37 18339078185731733540 23402539 116 18409161134369445846 23557571 272 18343589537827391942 23559900 14 18341039766279186744 23845131 108 17619366316344388801 245318 6 17099202011187667980 283562 15 18335136505772152347 329604 57 18189058745026942270 335352 9 18123187901218532268 34934 24 18335978658453159089 350125 39 18412266172307208440 3545911 37 18339361868706560996 4073 2 18187652388615407346 4214541 1 18410855417505646940 474 4 17821738225942395772 5104073 3 18411416173047291938 77779 3 18411136901299119534 9709674 26 18199188377970843198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.57 11.36 3.21 0.75 11.29 0.71 0.16 -3.22 0.53 -4.34 0 -0.58 -0.34 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 0.03 11 0.41 12 0.17 15 0.41 16 -0.15 17 0.01 18 0.42 19 0.47 2 -0.47 20 -0.15 21 -0.14 22 0.08 23 -0.15 25 0.4 3 -0.5 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.45 4 -0.62 5 -0.62 6 -0.62 7 -0.9 8 0.37 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 donor 1 3 donor 1 5 acceptor 1 7 cation 1 7 donor 3 2 4 11 cation 3 4 6 19 cation 3 8 13 14 hydrophobe 5 2 3 9 10 11 rings 5 5 12 16 17 18 rings 6 17 18 20 21 22 23 rings 6 4 6 10 11 15 19 rings 23 0 0 0 1 1 0 0 1 22