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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002736700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410571825289680195 10759866 29 18115881865532300460 10967382 1 18412547617165991196 11132069 177 18410581690797611791 11370993 70 18411412891069732751 12011746 2 18413393125145280764 12107183 9 17907018374378716336 12236239 1 18040718099611650096 12251169 10 18410853278875554176 12403259 226 18409443665913665292 12403259 415 18333448720567723836 12403814 3 17967814972895267613 12507557 5 18409444799615947113 12788726 201 17560818627049280968 13140716 1 18339643459262085035 13224815 77 18343306976276689791 13583140 156 18341880931112584109 13675066 3 18187368744104822155 14178342 30 18338807714614261217 14223421 5 18269559346925371758 14341114 176 18412268311380023242 14787075 74 18267301108913648194 14790565 3 17688034532318864100 15163728 17 14619135637853956041 15196674 1 18411703201089706883 15536298 74 18343306950649538142 15788980 27 17385439929706836581 16945 1 18268154162406580671 17349148 13 18261392277559581102 17492 89 18410857654910263018 17804303 29 18338522932697024238 1813 80 17240483594230277516 18186145 218 18412549807662622454 19050596 39 18411984684418903817 200 152 18202274819406524175 20715895 44 18191020111069085533 21033648 29 18262780922128420288 21267235 1 18411146843800483986 21421861 104 18115585928989345426 21637258 2 15719657802636126016 22854114 111 18410298029318492279 22854114 59 18343022198412190722 23184049 59 18410293601370902806 23402539 116 18201431514967081661 23557571 272 18059585748955966911 23559900 14 18342175544926846930 26918003 58 18409446994607973033 2838139 119 14835543878686057442 296302 2 17418093225912405727 335352 9 18339645529547215103 34934 24 18342173341714184043 350125 39 18411139160552553216 351380 180 18412261744100643106 3545911 37 18410857659161986360 3680242 22 18339085878107422507 42 15 18333450962566765976 4214541 1 18409729560453596793 5104073 3 18411425011921331515 59755656 215 18339366262099227086 633830 44 17917719001897385292 7364860 26 18200883863682114926 9709674 26 18342463603598182423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.14 9.7 2.22 1.04 0.31 0.41 -0.42 0.01 2.61 -0.31 0.01 0 -0.25 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.4 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 12 1 -0.68 11 0.28 15 -0.28 16 0.14 2 -0.53 20 0.06 21 0.09 22 0.49 3 -0.57 49 0.4 50 0.45 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 16 rings 6 8 15 18 20 21 22 rings 22 6 6 0 0 0 0 0 1 17