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-0.3417 0.3956 -2.552 -0.772 0.339 2.0271 -0.4764 1.0136 0.1275 -0.0397 0.8807 -0.2212 0.7071 -0.7412 0.7755 -1.3782 0.6273 -1.5422 -0.549 1.6204 -0.6973 0.2998 1.4563 0.1318 0.4817 -1.1615 -1.4172 -0.1251 -2.7997 -2.9719 -3.0775 -1.1778 -1.2421 0.3013 1.0965 -0.6401 0.3698 2.7563 2.1831 2.2783 -1.0995 1.6157 1.363 1.2492 0.8102 -1.2699 -0.8429 1.6782 -2.1925 -2.4542 2.5325 -1.6014 2.2572 1.0719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009E888700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.4386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17678439893206719570 11135926 11 17974566098517316836 11377469 6 18040999506037728364 11456790 92 18339939181911439635 117089 54 18263096550743656730 12107183 9 18270131214132875961 12128747 34 15623729741590572668 12422481 6 18060147526383589335 12522641 33 17759797045155907205 12553582 1 18338791320591827327 12633046 712 17970632011806577103 12633257 1 17132113584412076986 12788726 201 18337969929872269996 13004483 165 18412262856555708101 13009979 54 18408327683365708676 13631057 29 18334858269411389744 13690498 29 18410576150627371332 13782708 43 17775002358859204470 13911987 19 15647635380133052050 14068700 675 18333450928713709004 14114206 34 17967800635518960579 14117953 113 18412262801475039999 14347332 77 18335420124074264706 14394314 77 18338802315777086193 14705955 166 16558479577904125979 14844126 61 18339637824439287152 14955137 171 18337397148891559227 15042514 8 18412265004192089949 15230672 131 17691130332330378734 15320295 40 17775271773894308373 15484559 13 14672003970311256910 16110190 28 18201155554865704410 17349148 13 17559406949515019719 17492 89 18051975024443403243 1813 80 18337669844823260885 19246450 95 18197799730083347345 19319366 153 17757569816284976900 20600515 1 17917724491061333545 20775438 99 17472403834985799403 20775530 9 18335689572630908770 208703 8 18259985964034662258 21033648 29 16056616338964750993 21716022 299 17824281481693618948 21796203 349 17976859597914725955 23366157 5 17833833055569294589 23559900 14 17486231173284023909 3004659 81 18040152928875085986 345986 75 18115291324344810610 397830 11 18130208408286060762 4409770 3 18191579762276750445 44880168 125 17703796890316690334 46194498 28 16153991377933258454 463206 1 18262519315680847491 474113 269 18198619021018966919 484985 159 18262510378059132629 504843 32 17755294565871130293 5080951 261 18057019355899215010 508706 21 18200310992602244638 54039377 194 18334585646310119502 56633871 153 18271527593415711935 57527293 21 17417804102068666892 6058803 2 17697324272117962135 6086070 43 18265879411316612959 6700243 42 17913239523629523132 7970288 3 18336545018374081306 9896288 288 18054796083147767696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 654.51 13.47 5.41 1.69 14.24 6.38 -0.2 -16.94 2.94 -2.39 -0.55 -0.28 -0.21 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1408.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 30 5 29 9 32 15 10 18 26 7 11 27 4 14 8 31 21 12 2 28 6 16 24 3 23 22 33 25 20 17 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.46 10 -0.14 15 -0.15 16 -0.15 17 -0.14 18 0.75 19 -0.15 2 -0.46 20 -0.14 21 0.23 22 0.23 23 -0.15 24 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 0.63 4 -0.57 49 0.15 5 0.14 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.5 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 3 3 4 32 anion 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe 5 1 2 18 21 22 rings 6 20 23 24 25 26 27 rings 6 25 27 28 29 30 31 rings 6 5 6 7 8 9 10 rings 6 9 10 15 16 17 19 rings 32 0 0 0 0 0 0 0 1 1