69742961 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 8 8 7 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 2 2 3 3 3 4 4 4 5 6 6 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 8 29 5 7 11 5 6 9 10 7 8 12 13 20 14 21 22 23 24 15 16 14 25 26 17 27 18 28 19 30 19 31 32 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 6 4 7 8 12 2 2 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 0.8271 0.5852 -1.5378 -1.7486 -2.4458 -0.3319 -0.2112 0.7233 -2.4203 -3.8301 -1.95 2.1242 -3.8178 -4.5159 2.7848 2.785 4.1063 4.1064 4.7671 -1.927 -4.3785 -2.5438 -2.5437 -1.0727 -4.374 -5.6027 2.2827 2.2831 -0.1098 4.6207 4.621 5.7959 1.8938 -2.4345 1.7075 -0.5859 0.6283 -0.2389 1.2569 -1.056 -1.7953 0.6682 3.0908 -0.5827 -1.7691 -0.5488 -0.3572 -0.3618 0.0894 0.0848 0.3104 -2.7573 1.6034 3.2938 3.2905 3.7438 -2.7029 -0.5543 -0.5251 -0.5332 -2.6532 0.2652 0.2571 0.6583 -0.0027 -0.0148 -0.0021 0.002 -0.0002 0.0014 -0.0014 0.0031 0.004 -0.0003 -0.0046 0.0023 0.0039 0.0018 1.2099 -1.2059 1.2093 -1.2067 0.001 0.0301 -0.0017 0.8913 -0.9013 -0.0057 0.0112 0.0031 2.1596 -2.1551 -0.6559 2.1496 -2.1474 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428317100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.8379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260829332228408535 10319926 262 18197476486417794546 10498660 4 18410292484526516012 10646746 165 18341609270631841256 10906281 52 18337405876518032625 11132069 177 18411982459562514923 12107183 9 17540521428200102186 12173636 292 18122904218613352813 12236239 1 17749106691118906986 12390115 104 17985842427889785865 12403814 3 17458060448334486413 12553582 1 18409451401481684963 13140716 1 18338238296782522553 13224815 77 18411138004789268418 13862211 1 18410569630503564551 14081887 123 18342447115276417721 14178342 30 18265890259602207496 14739800 52 18264199396362806384 14790565 3 18339095804220818561 15196674 1 18410856538302187590 15536298 74 18270962482639611856 16945 1 18410573946913606789 17349148 13 17822010900098476754 17492 89 18189331281982415162 17804303 29 18341893026004168609 19141452 34 17775287218122431831 200 152 16298380262593958998 20028762 73 17913776286951887199 20510252 161 18271807873995375481 20715895 44 17390207244959324941 21033648 29 17060328613639527971 21267235 1 18338525235074035163 2297311 6 18341906194236572750 2334 1 18122343751208478793 23402539 116 18412538843001791750 23557571 272 18201164260832978796 23559900 14 18269559351679561022 2748010 2 18194957663796735745 296302 2 16660366999607466918 34934 24 18337946806132169667 4340502 62 16371017239758112753 43471831 8 18335416820796645034 474 4 16951982862967798780 5104073 3 18340207375620377227 7097593 13 17537700111117166450 7364860 26 18055072322364555121 7495541 125 17096379491317371259 77492 1 17676207953363338982 81228 2 18337687303896896249 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 8.74 2.24 0.92 2.9 1.04 0 -0.99 0.01 -2.15 -0.01 1.11 -0.05 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 831.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 0.3 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.15 21 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.48 30 0.15 31 0.15 32 0.15 4 0.03 5 0.12 6 -0.01 7 0.62 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 5 3 4 5 6 7 rings 6 12 15 16 17 18 19 rings 6 4 5 9 10 13 14 rings 19 0 0 0 1 1 0 0 1 3