906542 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 12 14 14 14 15 16 16 16 17 17 18 18 19 19 20 11 13 7 9 14 11 13 16 10 12 9 13 12 15 19 10 11 15 21 22 23 17 24 25 26 18 27 20 28 20 29 30 2 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 1.4834 4.8471 0.4159 3.245 -0.2988 2.698 -0.9056 -2.8166 1.4245 0.9656 1.9226 -1.2026 3.6497 0.6994 -2.6018 4.2938 -3.6032 -4.9202 -4.1095 -5.1868 1.1724 -0.2129 1.373 3.8858 4.903 4.9348 -3.4052 -5.7378 -4.2636 -6.2056 2.6368 -0.5849 -1.9944 1.0718 0.6246 -1.2873 -1.6761 1.3304 -1.0542 0.3582 1.4977 -0.412 -0.2869 -3.4205 -0.0019 2.0845 -0.9556 -0.5102 1.7258 0.8545 -3.7027 -4.0169 -3.6849 3.098 1.9546 1.9341 -2.0218 -1.2249 2.7998 1.2244 0.0342 -0.0448 0.0247 -0.0034 0.0139 -0.0074 0.012 -0.0037 0.0094 0.0139 0.0169 0.0083 -0.0202 0.011 -0.0018 -0.01 -0.0072 -0.0157 -0.0119 -0.0182 -0.9352 0.1243 0.8328 0.009 -0.9101 0.8645 -0.0052 -0.0203 -0.0135 -0.0247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DD52E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689998929541807338 10608611 8 18335981970273922981 10616163 171 18411981390812555687 10693767 8 17986951847616977510 10967382 1 18410856525290620202 11471102 20 18411135827050834901 12107183 9 17620477905182044625 12236239 1 17775283846129511625 12403259 415 18261106366087869533 12592029 89 18409167688326269395 12644460 14 18261111807742706131 13140716 1 18409161151512430874 138480 1 17906170646645873195 14178342 30 17834095817473223464 14341114 176 18336272309867986297 14415576 193 18409451371121436925 14790565 3 18409454704122274732 15099037 51 18411140225577569414 15196674 1 18410574006652849765 15442244 35 17980200777792040259 15536298 74 18342176665369972765 1601671 61 18337391535052597108 18186145 218 18410569578552032885 19591789 44 18410291380851789686 19784866 9 18340768148199146907 200 152 18131347514705654353 20645477 70 18272089345046403503 21267235 1 18411990143253882127 21421861 104 17681553632262232050 21524375 3 18334575771673449019 21709351 56 18411130334178021477 221490 88 18337400352905844619 23227448 37 18342174522503331711 23402539 116 18272926128780985044 23402655 69 18272088313953376965 23557571 272 13542466427936775259 23558518 356 17540248074885221832 23559900 14 18196086647184629067 25 1 18336262366512293799 3004659 81 18261118431563490598 3060560 45 18413107238762793342 335352 9 18410575089812744854 34934 24 18339357599957403184 350125 39 18266464389529268115 3545911 37 18409168780017790069 4214541 1 18410855452197863525 474 4 18410012130757555843 4990 188 18060145327201552142 5104073 3 18409449202094537377 543358 83 18196657293903489577 58051976 378 18342174436783138727 59755656 215 18335138640402079303 6138700 20 18339083658295775262 633830 44 18342737407731329455 69090 78 18340484564251289663 7364860 26 18339924792758446151 77779 3 18410856555782776109 8272917 22 18341054004169320695 9709674 26 18410299086487738507 9999458 23 18113338617959750878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.97 9.84 2.74 0.58 4.67 1.06 0 -3.76 -0.12 -1.46 0.02 0.05 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 812.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.45 11 0.63 12 0.57 13 0.84 14 0.37 15 0.4 16 0.3 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 27 0.15 28 0.15 29 0.15 3 -0.38 30 0.15 4 -0.42 5 -0.66 6 -0.66 7 -0.49 8 -0.62 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 3 5 7 12 cation 6 3 5 7 9 10 12 rings 6 4 6 9 10 11 13 rings 6 8 15 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1