123807 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 45 17 8 8 8 8 7 7 7 7 7 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 24 25 11 14 12 43 13 44 20 45 11 21 24 15 23 41 22 24 21 25 23 25 12 26 13 27 14 28 20 29 16 17 30 18 31 32 19 33 34 19 35 36 37 38 39 40 22 23 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 2 6 12 26 1 1 12 3 11 13 27 1 1 13 4 12 14 28 1 1 14 2 13 20 29 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 36 37 38 39 40 41 42 43 44 45 -1.4997 3.3672 3.1358 5.2476 4.7398 1.2512 -3.3139 -0.4508 0.0421 -2.3554 2.6231 3.392 4.8241 4.7028 -4.6654 -5.2704 -5.5882 -5.7355 -5.9457 4.88 0.1246 -0.9183 -2.1971 0.8524 -1.2423 2.5678 3.1501 5.5278 5.3946 -4.6852 -4.5813 -6.1419 -6.5022 -5.1369 -4.9691 -6.65 -6.9751 -5.2895 4.126 5.8732 -3.1512 1.5486 2.1875 6.1497 3.8553 3.9871 -0.7997 1.938 1.5074 -3.2126 -0.1844 -0.5359 -1.553 1.906 1.5936 0.2561 0.6122 0.3969 -0.8295 -0.0205 0.0543 -1.0013 -1.3684 -2.0443 -2.1391 0.5895 -0.2772 0.2692 -1.4634 2.319 1.0981 -0.071 0.2892 -0.7932 0.9499 0.4257 0.7207 -0.4839 -1.458 -1.9079 -1.3689 -2.3963 -2.9181 -2.2687 -2.2007 -1.5285 -2.2867 2.0043 1.316 -3.1446 -0.6058 -0.9911 1.3269 -0.3285 -0.5955 -0.1111 0.4756 0.3451 -0.3771 -0.0449 -0.3531 0.9101 0.4623 -0.4369 0.5298 -0.8666 1.2429 -1.1686 0.1862 0.3186 -0.1325 0.1529 0.1928 0.1797 -0.3112 -1.0541 1.7332 1.2926 -1.2861 1.0384 -1.6315 -0.8527 1.5604 2.1297 -1.7373 -1.7703 0.3092 0.2721 1.1012 0.7729 0.6055 0.2638 1.5305 -0.6374 -0.9942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E39F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12166972 35 17603590733138750309 12236239 1 17917712435746879611 12403259 226 18339920416308188280 12403260 363 18335138631791025860 12422481 6 17561367240644123503 12516196 113 18408886274095837129 12623949 98 17988375801026339742 12730499 353 18272373122404795698 13533116 47 18342739611519342674 13782708 43 18202283567791169622 13862211 1 18408601483177916987 14347332 77 18337106740061210134 15196674 1 18409731716485117640 17349148 13 17749396948871156359 17492 89 18266458707567565030 18222031 100 18335415803099814209 18335252 98 18335146439641039794 19489759 90 16950276317704663267 200 152 18412544323522135147 20028762 73 18060696195470869447 21236236 1 18339081489168290729 21267235 1 18409176501635921179 21279426 13 18262514793448906607 21682296 61 18341900632228213143 220451 1 18060425745869794607 23402539 116 18411418406424958383 23522609 53 18054543328449281312 23559900 14 18259992586852776146 23569914 152 17257623653278593815 23845131 108 17475808546056514361 24771750 20 17320438099427463365 283562 15 18335138653102702609 314194 84 18341334487098198139 34797466 226 16588037839161599223 350125 39 18338239245943953344 4340502 62 15267350629769064839 465052 167 18273500065725440942 5104073 3 18270961228946804184 5283173 99 17895746297683811493 59755656 215 18260265218197003426 7495541 125 17632289081988154562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.98 14.27 3.1 0.97 4.87 1.97 -0.06 -8.81 0.23 -0.51 0.52 0.38 -0.05 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 60 17 79 77 33 53 71 65 27 31 42 8 20 28 37 61 9 51 78 34 70 43 58 39 44 76 69 59 25 41 46 7 75 64 47 21 49 67 26 55 12 13 16 68 50 80 74 24 52 38 14 35 56 11 45 57 32 30 40 23 54 63 5 66 29 6 48 73 15 62 3 72 22 10 36 18 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.18 10 -0.62 11 0.54 12 0.28 13 0.28 14 0.28 15 0.37 2 -0.56 20 0.28 21 0.11 22 0.23 23 0.41 24 0.04 25 0.8 3 -0.68 4 -0.68 41 0.4 42 0.15 43 0.4 44 0.4 45 0.4 5 -0.68 6 0.05 7 -0.87 8 -0.57 9 -0.57 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 16 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 cation 1 7 donor 3 6 8 24 cation 3 6 9 21 cation 3 9 10 25 cation 5 15 16 17 18 19 rings 5 2 11 12 13 14 rings 5 6 8 21 22 24 rings 6 9 10 21 22 23 25 rings 25 4 4 0 0 0 0 0 1 3