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ncbi.nlm.nih.gov 2012.11.26 10 15 11959743685038650851 10622 236 18411420583472535998 10693767 8 18335698407383911451 11331351 85 18340214007509538841 11410812 94 16515671214306417420 11497681 19 18342746179067514766 11578080 2 11530764752290737480 11607047 403 18125993009222831664 11720765 8 18264208195927967061 1361 4 18341614768390745646 13782708 43 17989203750382276177 13885169 86 8935000369211959311 14068700 675 18201443614048638825 14347332 77 18413393128891907593 14747281 78 7853307504897284984 15183329 4 17167574999124013578 15361156 5 17825696386419479020 15475509 35 17846212285197802010 18393751 57 10231769885739435317 19309040 13 10809636930473230786 19315092 285 17988931080600524368 19958102 18 17749108906578519155 20775438 99 17763166339302968179 21458453 9 11959726096947270383 23536364 44 17895186697525370949 23559900 14 18412538808268039817 23569914 152 18194095466761289509 23569943 247 18343305877620754531 255183 313 17905064563781990465 2838139 119 13045944650465164124 3504750 166 18125446306492062640 38570 142 12324230677170613989 392239 28 15697990813292555348 3986486 107 10809629161320829034 4112364 45 11743834815675368739 4173938 188 18202558502624341626 4258327 124 10881399855547979563 439807 62 18412266168639943319 45266715 3 17749666407094096776 50009960 94 18116984500161314418 5718773 13 18413107281606912487 70251023 43 18338240495859266161 7970288 3 18341050830183402599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 19.63 4.94 1.99 3.1 0.4 0.77 27.32 -5.76 -2.21 -2.07 0.24 -0.25 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 37 61 67 28 26 93 47 90 32 92 23 81 34 22 33 43 42 88 48 85 87 13 19 82 29 84 31 46 76 53 24 49 70 77 41 17 69 86 60 21 18 5 54 38 72 51 73 35 83 79 78 30 80 63 75 16 15 20 57 62 64 36 91 65 55 39 12 40 10 74 94 56 71 27 68 4 50 89 52 3 58 66 9 44 59 2 7 11 6 14 8 25 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 19 0.01 2 -0.57 21 -0.15 22 -0.14 23 0.44 24 0.14 25 -0.29 27 0.14 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 46 0.15 5 -0.81 50 0.15 51 0.37 52 0.4 57 0.15 6 -0.47 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.73 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 24 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 6 13 17 18 19 21 rings 35 4 4 0 0 0 0 0 1 2