3329283 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 7 7 7 7 6 6 6 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 28 29 29 8 12 11 12 11 21 38 15 16 8 9 15 7 9 16 13 14 10 30 11 31 18 19 32 20 33 34 35 19 20 24 22 23 36 37 28 39 40 25 41 26 42 43 44 45 27 46 27 47 48 29 49 50 51 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 41 42 43 44 45 46 47 48 49 50 51 0.9848 3.3528 4.4722 -1.5457 -0.2896 -2.6883 -3.9354 0.9924 -1.4717 2.1235 3.2872 2.1818 -4.0397 -5.0337 -0.38 -2.6737 -6.3407 2.2131 -5.2423 -6.2363 4.4975 1.0891 3.3675 -7.6265 1.119 3.3973 2.273 5.8973 6.255 -1.4282 2.0788 -3.2199 -4.9892 0.4881 -3.577 -5.3129 -7.083 5.3147 4.1895 3.8272 0.1771 4.2572 -7.6476 -8.4826 -7.7569 0.2445 4.2949 2.2963 6.6627 7.2876 5.5328 0.6155 0.5636 -1.5267 -3.2261 -1.3535 -1.3533 -0.7289 -0.7334 -0.7293 -1.4936 -0.7839 1.1909 0.6616 -1.518 -2.5902 -2.5888 0.4744 2.6301 1.2633 -0.9164 -2.9532 3.3591 3.3106 1.1173 4.7536 4.7052 5.4266 -3.4097 -4.1667 0.2225 -2.5738 1.3151 -2.6035 -3.1369 -3.1339 2.3478 -1.5414 -0.9848 -3.358 -3.3529 2.8648 2.7781 1.2783 0.4936 2.0825 5.3157 5.2297 6.5125 -3.1205 -4.473 -4.4919 0.3252 -0.1186 -0.3346 1.4307 0.5586 0.4209 0.0359 0.3199 0.1761 0.1059 -0.1102 0.1027 0.0071 -0.3062 1.1769 1.0446 -0.7056 0.1017 -0.3636 -0.6768 -0.3434 -0.2998 0.5025 -1.1024 -0.3007 0.5017 0.1001 -0.6024 -1.646 -0.3475 0.0864 0.2927 -0.3244 1.5318 1.2996 -0.3781 -0.9487 -0.4926 0.6282 -1.1142 -0.6266 0.8303 -2.1849 -0.8234 -0.6014 -0.6152 0.8158 0.0996 0.1139 -1.7735 -2.3866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0032CD0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.2858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265329689493684939 10411042 1 18339925888449788846 10815517 723 17840041649337659968 11297750 10 18127682731229637634 11386260 185 18339911650490797981 11513181 2 18197498630715460047 11720765 8 18413671301366023000 12107183 9 17971448922859921416 12166972 35 18273495650282438771 12342043 65 17535225363677633299 12549972 3 17823150066990687458 12645989 146 18341613672704762583 12788726 201 17973731273113547274 13540713 4 18116161141433573451 13590594 115 18266751181417412088 14068700 675 18059011662025694928 14508225 48 18341056199134810274 14681490 219 18121782725216588950 15183329 4 18263927639894883355 15198563 99 18051421673820484356 15320295 44 18128806621033861407 15320467 1 18119807161110701261 15351339 4 17753887212551636035 15420108 30 17836347621835278376 15439362 3 18339358690325494200 15840311 113 18408321112957179285 16087824 20 17906458727572539577 16988056 13 18409728478375455268 18335252 114 18337662028457256863 18681886 176 18340477885704284467 19053607 189 18050554438109118257 20238998 120 18341048532977156128 20715895 44 18264760125074259297 21033648 29 17822008765932091441 21049683 118 17241309375039687635 21133410 127 17752199758962724941 23536364 44 18119803604196057990 23559900 14 18410854382286997835 23576562 1 18342177816553720974 23929065 36 17977935793036015746 24771750 20 17901686078661670084 3004659 81 18114188480598781918 3103668 31 17974851661897023132 376196 1 17976251666927244176 4144715 1 18188498002713390763 437815 12 18339365154340919910 508180 173 18263927648637260313 58902169 19 18059560375138281573 6086070 43 18333453114768044275 6695519 79 17407696458856520266 7399639 24 17543646673584887570 9981440 41 17689432006953705688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.88 15.42 7.06 1 18.26 8.54 0.03 -8.3 7.19 -14.28 0.16 0.03 -0.77 3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 26 34 46 16 19 31 27 14 36 28 17 20 22 35 23 13 25 7 38 32 47 44 15 6 5 43 41 4 21 11 29 12 30 40 24 10 45 8 37 42 48 3 18 33 2 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.62 10 -0.15 11 0.41 12 0.62 13 -0.15 14 -0.15 15 0.16 16 0.16 17 -0.14 19 -0.15 2 -0.62 20 -0.15 21 0.51 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.29 29 -0.3 3 -0.87 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 0.4 4 -0.62 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 8 0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 29 hydrophobe 1 3 donor 1 4 acceptor 3 1 2 12 cation 3 2 3 11 cation 6 1 2 8 10 11 12 rings 6 18 22 23 25 26 27 rings 6 4 5 6 9 15 16 rings 6 7 13 14 17 19 20 rings 29 0 0 0 0 0 0 0 1 3