246231 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 17 17 16 7 7 7 7 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 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 13 17 12 14 8 9 11 10 11 8 16 12 16 10 13 22 23 12 24 25 26 15 27 28 17 18 29 19 20 30 21 31 21 32 33 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 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 -7.6034 3.6088 1.1227 -3.7922 -1.896 -2.8905 -0.451 -2.7816 -5.2087 -1.6143 -3.2104 -0.4166 -5.8522 2.3251 3.7447 -1.6678 4.3931 4.3961 5.7103 5.7133 6.3704 -5.677 -5.3535 -3.7909 -5.7119 -5.4096 2.113 2.1828 -1.6575 3.8969 6.2364 6.2271 7.396 -0.1775 -0.6366 0.6257 0.6717 1.8244 -1.5664 -1.5543 -0.2421 0.4078 0.4927 1.8978 -0.2124 0.1063 -0.7317 -0.247 -2.1393 -0.1751 0.1302 0.2803 0.5853 0.6603 1.2869 -0.4291 2.8037 0.9399 -0.7863 -1.5125 -1.2105 -3.2141 0.0789 0.3448 0.8817 1.0148 -0.8531 -2.5166 0.1329 0.2672 0.0551 0.5467 0.4757 0.363 0.3449 0.2296 0.0821 0.2919 -1.0043 0.2845 0.1775 0.59 -1.0501 1.3466 -1.1095 1.2871 0.0591 0.8042 1.0385 -0.0274 -1.6999 -1.458 -0.4531 1.2617 0.7362 2.3105 -2.0586 2.1968 0.0129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003C1D700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.5637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 14764627530193454021 10670039 82 18042700411939705940 12236239 1 17240483623994426434 12390115 104 18127702539054863065 12516196 113 17704069598974836472 12596602 18 16660368103598776400 12616971 3 16370728166599295342 12730499 353 17132114641675580390 12916748 109 18409172086509637952 13167372 99 15864346913468249893 13533116 47 18340767027477030722 13668630 136 15267350608748032292 13914758 101 15430309197062237837 14123256 10 18413105061614878391 14386348 63 17989215845527172126 15131766 46 15648483236367742262 15183329 4 18113338609185395037 15375358 24 18130791157548209326 16988056 13 14035539368371316956 173720 79 17894627045932694499 17844677 252 16630533916525784424 18335252 98 16917347069465432191 200 152 15195288603615011370 20511986 3 17531522191798870604 20645477 56 18411140233729459354 20645477 70 16845299285544128582 21033648 29 17418083300739052520 21033650 10 17971498233785264068 21150785 3 17131832092513946772 22122407 14 15719686376452712141 221357 26 17489868228598962592 2215653 11 18131354111416646926 23035841 295 11455889174316747413 23198884 109 16917072153040841451 23402539 116 18410004464457411727 23536379 177 16128659630893400099 23557571 272 18271535212787590492 23559900 14 18341045336646022089 283562 15 18340205177446577201 2838139 119 16008741408422207855 300161 21 17748825237390153666 3472631 163 18261680363224359092 34797466 226 18060423538515164684 351380 3 12607402182900440188 3545911 37 18411421696317107674 4325135 7 16773793714561745325 5104073 3 18191028902454995969 5207 217 18260827103593984603 59755656 215 18343018887282867703 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 419.84 17.65 1.48 1.38 6.51 0.05 -0.52 -1.7 -4.14 0.79 0.1 -1.47 0.48 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 872.897 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 39 74 70 43 69 44 23 82 50 28 95 36 99 31 38 78 76 48 66 42 89 49 58 8 75 90 54 71 55 68 86 56 46 104 81 91 47 34 19 77 67 27 96 72 2 52 73 92 97 61 88 35 80 84 53 40 79 41 101 45 15 9 64 51 83 93 22 17 32 87 94 24 98 37 59 65 25 63 5 85 62 7 12 26 100 11 20 57 13 3 29 14 30 4 21 33 6 102 103 16 60 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 0.23 11 0.04 12 0.41 13 0.29 14 0.37 15 -0.14 16 0.47 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 24 0.15 29 0.15 3 -0.33 30 0.15 31 0.15 32 0.15 33 0.15 4 0.05 5 -0.57 6 -0.57 7 -0.62 8 0.11 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 7 acceptor 3 4 5 11 cation 3 6 7 16 cation 5 4 5 8 10 11 rings 6 15 17 18 19 20 21 rings 6 6 7 8 10 12 16 rings 21 0 0 0 0 0 0 0 1 1