107926 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 46 35 8 8 8 7 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 17 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 20 13 18 21 18 8 11 13 12 15 17 14 17 9 12 27 10 28 29 11 30 31 32 33 14 16 18 16 19 20 34 22 35 23 24 25 26 23 36 37 38 39 40 41 42 43 44 45 46 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 12 27 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 46 5.2479 3.0802 -3.3912 -3.1607 1.0095 0.8005 -1.1232 0.092 -1.1084 -1.0899 0.3966 -0.1877 2.3236 -1.3473 2.1805 2.8601 0.1615 -2.6752 2.8844 4.2181 -4.7368 4.2304 4.8945 -5.5376 -5.3086 -4.7132 0.5606 -0.9049 -2.0498 -1.5402 -1.6168 0.6405 0.7999 0.6803 2.3994 4.7544 5.9369 -5.3239 -6.6134 -5.3495 -4.7002 -5.2945 -6.3383 -4.3188 -5.7323 -4.1303 1.6395 2.1249 -0.7201 0.341 1.6873 -1.2822 -2.1438 0.8931 1.8175 2.7326 2.9342 -0.354 1.3715 -0.9062 -1.1805 0.0528 -2.3535 -0.3689 -2.3718 0.0606 -0.2434 -2.3412 -1.1262 -0.7764 -0.7712 1.2844 0.6449 2.44 1.3246 2.243 3.6757 3.1414 3.7401 -3.2486 -3.3439 -3.2679 -1.1281 -1.8374 -0.6758 -0.2502 -0.4413 -1.867 -0.4351 1.758 1.6716 1.6649 0.7643 -1.0141 0.5353 -1.4944 -0.1154 -0.3502 -1.1086 0.6871 0.9074 -0.3131 -0.5537 -0.0732 -0.3999 -0.5775 -0.0324 0.0457 -0.9368 -0.5865 0.2227 0.4149 0.6426 0.5885 0.6934 -0.5447 1.9566 0.6419 1.6472 1.7904 1.1072 -1.1806 -0.1436 -1.5998 0.0695 -1.2533 0.185 0.804 1.0026 -0.7187 -0.3586 -1.4841 2.8065 1.9737 2.1163 -0.2577 0.7658 1.4871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A59600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18060423522368868115 10688039 33 18113336384223569693 10967382 1 18411130373006715566 1100329 8 18196089074220764576 12035759 4 18263662782736861692 12236239 1 17847059995635509535 12422481 6 18128259982521944449 12553582 1 18411974780662110812 12633257 1 18336561477442614315 12788726 201 17703804608140870856 13140716 1 18051972816534489352 13583140 156 17676756592280567063 13782708 43 17095528417841513651 14178342 30 17766824401386866848 14341114 176 18334862705400709714 14787075 74 18041000686547307155 14790565 3 17904207275740869588 14840074 17 18342462568716454404 14955137 171 18341060695401190282 15042514 8 17760081818545447266 15081414 286 18411981377853541044 15196674 1 18412260601718593333 1601671 61 18272374186865750929 17349148 13 18272936007485528979 17492 89 18192990427020765394 18785283 64 17897172539704665548 20261772 1 18343862203963549178 20642791 178 17829327231286157708 20739085 24 18338815432606987113 21267235 1 18338801122541062242 22182313 1 17913209758751611806 23184049 59 18342176674076010399 23559900 14 17022628580421466127 25147074 1 18128806611547523791 2748010 2 17695629554625821766 34934 24 18269829969052566214 350125 39 18341894040101539240 4340502 62 17530682138744734106 5104073 3 18338234856039231632 59755656 215 18130518487523474932 7064713 232 17844815789107823849 7495541 125 17894920649960229011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.46 11.17 3.01 1.16 5.22 0.72 -0.17 -1.69 -3.98 -2.04 0.44 0.98 -0.08 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.11 11 0.3 12 -0.33 13 0.54 14 0.14 15 -0.02 16 0.09 17 0.04 18 0.81 19 -0.15 2 -0.57 20 0.11 21 0.28 22 -0.15 23 -0.15 3 -0.43 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.66 6 0.33 7 -0.57 8 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 3 6 7 17 cation 4 21 24 25 26 hydrophobe 5 5 8 9 10 11 rings 5 6 7 12 14 17 rings 6 15 16 19 20 22 23 rings 7 5 6 8 12 13 15 16 rings 26 1 1 0 0 0 0 0 1 1