72281 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 8 8 8 8 8 8 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 14 15 16 16 17 18 18 20 20 22 22 22 7 12 11 15 31 21 22 17 32 19 33 8 9 23 11 24 25 13 14 11 12 15 16 17 26 20 27 18 19 28 21 19 29 21 30 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 7 1 8 9 23 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 0.5141 2.4363 4.7353 -5.7287 -4.1906 4.6374 -0.1075 0.3568 -1.6096 2.5963 1.8543 1.8834 -2.2208 -2.3808 3.9933 2.5713 -3.6046 4.6753 3.9664 -3.7646 -4.3765 -6.2364 0.1764 -0.1032 0.1261 -1.6235 -1.9189 2.0227 5.7628 -4.3599 5.6809 -3.5032 5.5934 -5.8534 -7.3264 -5.9694 -0.7165 2.9075 1.6876 -0.1582 -0.0387 -3.0583 0.4523 1.7161 0.2884 0.5529 1.8292 -0.6497 0.199 0.2282 0.5452 -1.8637 0.0489 -0.6721 -1.8737 0.0782 -0.0115 -1.4911 0.5071 2.6029 1.7019 0.2332 0.2969 -2.8023 -0.6887 0.0325 1.4608 0.0217 -2.88 -2.0426 -1.4419 -2.0104 -0.0418 -0.096 -0.0007 0.1622 -2.1499 -0.0463 0.5151 -0.2063 0.4171 -0.026 -0.0857 -0.03 -0.8331 1.5774 -0.0096 -0.0516 -0.9232 -0.0107 -0.0366 1.4874 0.2371 0.1512 1.5765 0.2441 -1.2774 -1.7408 2.5586 -0.0695 0.0013 2.3953 0.0085 -2.8353 -0.033 -0.7131 0.0795 1.0771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011A5900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17385446505481024283 10411042 1 18194121816423105338 11471102 20 18409169926478730480 11796584 16 16443342027874578162 12107183 9 17910968937132824129 12236239 1 17846221063984302073 12616971 3 17917710214889961797 12788726 201 17203341000464289091 13009979 54 17702673133724608786 13134695 92 18410293601487324228 13140716 1 18123469642847536848 13167823 11 18131071515358682387 13533116 47 18272370888399394179 13544653 18 18335989662196281748 13782708 43 17749390369229705499 13862211 1 18337392635181923138 13955234 65 18341610485865240312 14386348 63 17749112201113574505 15196674 1 18338237067952727936 15788980 27 18201716224112116893 15848702 151 18411421683047116253 15961568 22 16082220773320022900 17349148 13 17989488511072518439 17357779 13 18114455678328331812 17844677 252 18410017602572595909 1813 80 18200044927904478988 18186145 218 17530966852137296001 18222031 100 18341897338383513714 200 152 18343864416156517425 20028762 73 18272932678849938878 20645477 70 18334294266753059306 21033648 29 17894900850287790189 21033650 10 15864917500031889260 21065198 48 18130797732631560513 21065201 7 16443064997571703433 21267235 1 18341900654240723566 21641784 216 17969524636225772676 221357 26 18260261928641996813 22224240 67 18270956964624800488 22393880 68 17894902997781968067 22646028 1 17988923357816432195 23175994 123 18040723549883113301 23557571 272 17167857582534908229 23559900 14 16950575401388008491 2871803 45 18113902611463546650 314194 84 18272927224129968887 33824 294 18408885148888206786 345986 75 17987513719843856288 34797466 226 16732997426255352198 4073 2 18114188591977164635 42630746 31 18412828018981353920 46194498 28 17676489500969697381 465052 167 18343306950517948934 474 4 18198061580748437344 5104073 3 18272370819590383593 5281201 14 17894914018351350493 573450 72 17132114624115824881 602551 16 15195275464961939188 7970288 3 18194682570894618002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 12.63 2.19 1.09 9.05 0.19 -0.11 5.12 -0.45 -3.78 -0.08 1.64 -0.05 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 12 9 5 4 15 8 6 2 13 3 10 14 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.36 10 0.09 11 0.42 12 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.53 7 0.42 8 0.06 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 10 11 12 rings 6 10 12 15 16 18 19 rings 6 9 13 14 17 20 21 rings 22 1 1 0 0 0 0 0 1 63