3153587 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 16 8 8 8 8 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 25 26 26 26 8 11 10 11 13 22 25 10 11 12 13 16 30 9 10 27 13 28 29 14 15 17 31 18 32 19 20 21 33 21 34 23 35 24 36 37 23 24 38 39 26 40 41 42 43 44 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 1 9 10 27 3 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 1.3252 3.3209 3.1517 -1.3386 -7.2653 3.5204 -1.7959 1.446 0.4566 2.8649 2.847 4.835 -0.9911 5.7027 5.2367 -3.1917 6.9773 6.5112 -3.8244 -3.895 7.3815 -5.9233 -5.2002 -5.2706 -7.8338 -9.0473 1.2843 0.6624 0.5774 -1.3496 5.449 4.5767 7.6591 6.8228 -3.2707 -3.4638 8.3739 -5.7031 -5.8016 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18201992266577690895 10299344 5 11025794284637043273 10319926 262 17168150074260715651 10429389 143 17775564213806968417 10533779 47 17749962055399360259 10595046 47 14333140632754532943 10693767 8 11098393934351840360 11456790 92 17749400243913698905 11524674 6 17676488371536314595 11545043 162 16732977647893777316 11991303 11 11239705401350842636 12236239 1 17561365088554251991 12592606 108 13984668083784850219 12778500 126 17967531272735328512 12838862 33 17346587565326696441 13150687 139 15123516916865495052 13540713 5 18051406572741825934 13668630 136 7997970168011207097 13673619 4 13551188900877284615 13685833 64 16226044496725701682 13914758 101 18335421240818652281 14123256 10 14764346042136668835 14251764 18 18409728499522795767 14347424 109 18040715896362336908 150020 25 12967127224833164505 15003188 100 12607400010164271874 15142383 8 18334012796219262256 15183329 4 16630529544238150835 15348495 7 17677338340946659817 15419008 145 18261385586265168137 15475509 35 16516228697004191928 15840311 113 17775563170198409248 15961568 22 15482678969978537186 20157964 124 18130794434371022687 20511986 3 17489581243158007959 20554085 129 17275094016459434451 20812841 46 18186799141088882147 21150785 3 12391510888943635499 21267235 1 12757149073944939087 21298829 104 17632588123777011425 21344244 181 12613029462533453536 21344244 246 8934460535769972848 21360443 126 12535334714664634052 21403212 168 18411133628049068146 21591340 7 18411975876337811135 21774942 28 18200036123575670897 21781055 127 16733841753118407615 21859007 373 17968651623676235397 23035841 295 13984661460291210123 23424782 7 11959721686237227469 23559900 14 15719966846496336543 246663 6 12251903685720134337 2767999 5 17418375804853993186 300161 21 17561366179834634631 312425 54 17603585274256513539 3472631 163 15841548617829710170 34797466 226 13039189212611983035 351380 3 12973598962784531579 4325135 7 13901904514382390049 5385378 56 17240481356737251267 58260988 587 14708072011025724372 6371009 1 17918279761681626265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.48 24.6 1.64 1.47 23.63 0.63 0.19 4.28 -11.58 -1.21 -0.2 -0.11 -0.31 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 78 55 99 4 70 85 28 27 66 22 29 63 53 35 30 14 68 109 13 48 74 82 40 59 56 1 42 111 17 7 98 3 36 47 107 20 93 95 46 76 73 45 65 90 32 43 41 77 39 96 110 19 34 52 83 86 100 104 84 18 80 79 12 8 112 38 15 51 11 26 87 62 16 25 31 92 105 64 44 6 37 49 33 69 72 5 89 81 91 60 101 24 71 9 54 61 21 102 88 67 108 57 10 58 103 75 23 94 97 50 106 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.37 10 0.57 11 0.77 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.24 7 -0.55 8 0.29 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 8 10 11 rings 6 12 14 15 17 18 21 rings 6 16 19 20 22 23 24 rings 26 1 0 1 0 0 0 0 1 2