4144727 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 8 8 8 7 7 7 7 7 7 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 -1 5 1 9 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 17 19 19 20 20 21 21 22 16 9 9 10 16 27 11 18 28 9 18 31 17 22 18 34 35 12 13 14 15 14 23 15 24 25 26 17 19 20 29 21 30 22 32 33 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 34 35 -2.6722 7.7362 5.9224 -2.0852 3.5054 5.7115 -4.6303 3.746 6.5132 -0.6917 2.0947 -0.0541 0.0637 1.3391 1.4569 -2.9539 -4.3948 4.3059 -5.332 -6.664 -6.9804 -5.9362 -0.5542 -0.4203 1.7885 2.038 -2.4885 3.9884 -5.086 -7.4544 6.2444 -8.0118 -6.1297 4.3472 2.7743 -1.7211 0.2224 1.3796 0.5139 0.2556 -0.7639 1.0838 -2.0224 0.3808 0.4496 0.3207 -0.7661 1.6011 -0.8307 1.5367 -0.551 -0.2019 -0.8372 -1.1825 -0.8025 0.5195 1.4158 -1.7001 2.5551 -1.7715 2.4383 1.4288 1.1399 -2.2128 -1.535 -1.568 0.8383 2.4586 -2.8096 -2.1193 -0.4138 -0.1141 -0.5974 0.0225 -0.0777 0.3001 0.2186 0.8058 -0.1785 -0.003 -0.052 -0.2492 0.2187 -0.2736 0.1942 -0.1799 -0.064 0.3212 -0.2465 -0.1261 0.1666 0.3281 -0.4568 0.4122 -0.5727 0.3686 0.2118 -0.2322 -0.4748 -0.26 0.6284 0.2651 0.5573 1.0415 1.077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F3E5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.5637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.982 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18408323285181845994 10906281 52 18340222828949481202 10968037 39 18408040715115062431 11315181 36 18413109468594410409 11524674 6 16630805525893947431 12091667 2 18273215309741479231 12236239 1 18409729551689517346 12516196 113 18202561783029906600 13533116 47 17313657162769494930 13899415 154 17703791431586914248 14123256 10 18408885144709309852 14251764 18 18411418419135767407 14251764 46 18410855464423135605 14933364 13 18411138034674730385 15183329 4 18409726253634584569 15419008 47 15697997414129704859 15461852 350 17132104750730167581 15849732 13 17846499244531329420 16120349 18 18187081797308544037 18006028 8 17847061086077369401 18681886 176 18130499825320731483 19489759 90 16343986897329568571 21267235 1 18412548747507352523 22224240 67 16630802218980015046 23035841 295 18410572881798679714 23402539 116 18059850667566747165 23522609 53 18265078897146366285 23536379 177 18333731303877832369 23559900 14 18201714093956232889 23622692 88 15985100825254650077 3004659 81 18334859403066406334 335352 9 18413668024653843789 34797466 226 17060344050416965024 350125 39 18411981351530102497 3545911 37 18131070437685770979 397830 11 15697134404987468658 4073 2 18041283286784155786 4214541 1 18413107260965324345 4325135 7 18334576841768847108 4340502 62 16588023511688731314 4463277 17 18411699889559158292 5104073 3 18272090548064228883 59755656 215 17418098693511451030 6328613 192 18411140268110731688 7226269 152 17847063260063771729 8209 1 18411700988875496893 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.26 19.85 1.6 0.66 7.47 0.03 -0.02 -0.54 0 -0.13 -0.11 0.1 0.04 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 8 13 2 15 17 7 6 11 3 10 9 16 14 5 19 12 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 10 0.12 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.4 18 1.2 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.16 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.45 29 0.15 3 -0.52 30 0.15 31 0.45 32 0.15 33 0.15 34 0.45 35 0.45 4 -0.55 5 -0.83 6 -0.69 7 -0.62 8 -0.97 9 1.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 4 5 6 8 18 cation 6 10 11 12 13 14 15 rings 6 7 17 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 6