14668624 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 8 8 7 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 13 16 6 7 10 8 9 11 12 34 35 8 21 22 9 23 24 25 26 27 28 12 13 29 30 31 16 14 15 17 16 18 19 32 20 33 20 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 -0.2945 2.546 -1.6804 -4.4199 -0.1432 -2.5364 -2.3837 -3.6729 -3.5234 -0.3187 -5.5264 0.3979 0.3545 1.8238 2.5644 1.8889 2.4784 3.9625 3.871 4.6121 -2.9535 -1.966 -1.7067 -2.7807 -3.2619 -4.3423 -4.0824 -3.1098 -5.1805 -6.1074 -6.2165 1.9227 4.5634 -1.141 0.4651 4.377 5.6963 1.8752 -2.6436 -0.4404 0.3207 -2.8932 -1.0563 0.0651 -0.1043 0.9931 -0.4972 1.2006 -1.6371 0.8338 0.8766 -0.3015 -1.6073 2.1134 -0.2474 2.1645 0.9854 -1.9931 -1.301 0.6075 -0.7841 0.7662 -0.625 1.2845 1.9099 2.1163 1.4837 0.6843 3.0474 -1.153 -3.0149 -3.7026 3.1241 1.0255 0.043 0.0322 0.18 -0.0184 0.1733 -0.8331 1.3584 -1.2111 0.933 0.1143 -0.3918 0.1114 0.0429 -0.0278 -0.0302 0.0377 -0.0931 -0.0978 -0.1605 -0.1628 -0.4436 -1.7376 2.0296 1.9292 -1.7399 -1.9064 1.8303 0.4924 -0.8848 0.4929 -1.0683 -0.0928 -0.1012 0.2822 0.1763 -0.2111 -0.2152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DFD35000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.8454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17617377277612471579 10693767 8 18059295336490417918 10967382 1 18410577279903076632 11471102 20 18410294701003778300 11543360 7 15913050975327560960 11796584 16 14836134233997729540 12011746 2 18336836316573032798 12236239 1 17917992759324039413 12644460 14 18187362099917165634 12730499 353 18333737905611941971 12788726 201 17274545309397931993 13140716 1 18264768938615506914 13583140 156 16806154600788225736 14251717 144 18411981334270585883 14790565 3 18337121154293832700 15196674 1 18410575136503477278 15342168 16 18260834842618702269 15375358 24 18113901571680586345 15442244 35 18125444111583874056 15536298 74 18272654519687141854 16945 1 18409735067002577290 1813 80 17769101142266466670 18186145 218 18410576205892253500 19784866 34 18408880771657259510 19862831 5 17775005708511292469 200 152 18131911576512474741 20157964 124 18337388241567211085 20612939 158 18410856521001018814 20645477 70 18410573946560367439 21267235 1 18341622490066535087 231179 274 17894905235179997020 2334 1 17905893931014451402 23402539 116 18272085037225782460 23402655 69 18343863329102517149 23559900 14 18199753708385984108 25 1 18408317813140316366 2748010 2 18050015686100668534 335352 9 18410012126895352342 33824 294 18408324371750504298 34797466 226 15769774710001871920 34934 24 18412822495036037926 350125 39 18336545993895451692 3545911 37 18409732876532203161 4072396 5 18335124381216119216 474 4 18410293605597220435 5104073 3 18336263530516867242 543358 83 18341052908620214280 6034566 193 17827377775167786604 633830 44 18342463646505241852 7364860 26 18341336591837953518 77492 1 17918274225579063683 8272917 22 18340207392916127903 84936 182 18202278138762506376 9981440 41 16980093096864463536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 9.26 2.46 0.87 5.53 0.98 0.05 -4.54 -1.17 -1.78 0.02 0.81 -0.03 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.05 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 0.11 11 0.27 12 0.11 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.84 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 4 -0.81 5 -0.9 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 15 16 rings 6 14 15 17 18 19 20 rings 6 3 4 6 7 8 9 rings 20 0 0 0 0 0 0 0 1 3