61128250 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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 10 1 1 1 1 1 2 2 5 6 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 20 21 3 4 9 11 18 20 16 10 10 12 16 23 28 29 20 12 13 14 15 22 17 24 17 25 18 26 19 21 27 21 30 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 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 -1.848 2.1338 -0.5126 -2.7472 0.0042 5.3251 3.3228 -0.5363 -1.7247 4.0649 -2.6552 -1.9336 -4.0496 -2.6064 -4.7225 0.3244 -4.0009 1.7749 2.8894 3.4925 4.0049 -4.6354 -0.0813 -2.1305 -5.8083 -4.5264 2.9021 -0.7924 -2.3196 5.0501 -2.1178 0.0973 -1.9257 -3.0875 2.9164 -1.3329 -2.233 0.6286 -2.4484 -1.2067 -0.564 0.6289 -0.5352 1.8505 0.6864 1.7326 1.8792 1.4078 2.2141 0.0664 1.343 -1.4497 -0.2782 2.819 0.709 2.8296 3.2947 -2.3984 -3.1924 1.6184 0.0839 0.0025 0.6274 0.6899 -0.0166 0.0333 0.0354 -0.0105 -1.5868 0.0254 0.0531 0.0098 0.0726 -0.0141 0.0487 -0.022 0.0054 -0.0139 -0.021 0.0059 -0.0084 0.0981 -0.0198 -0.0544 0.0616 -0.0151 -0.0339 -2.0155 -1.9714 -0.0089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4BE3A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.2007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15680791517924835360 10616163 171 18267307706152115966 10759866 29 18263093274041461500 11458722 379 18335703797515035867 11578080 2 17273121625726516235 12553582 1 18336815395634469826 12555020 224 18409439272557254005 12715332 25 18272932726351833389 12788726 201 17774736263554070408 13140716 1 18410568505274354642 13402501 40 18199190586022045686 13551218 46 18411423925447611611 14178342 30 18194949975636841504 14617045 38 18337684082518222444 14866123 147 17477773381554986288 15006816 218 18270122288405240911 15042514 8 18263650722663775443 15099037 51 18336827502925718229 15196674 1 18410012156189781865 15256400 18 18339643334776851889 15442244 35 18410575102022607984 15536298 74 18412261735779824728 17492 89 18265335199398506074 17859628 97 18334857160872276267 1813 80 17167861971870295452 19141452 34 18410292514659878205 19591789 44 18336544911341880705 19930381 70 17977947878161538479 20645477 70 18413390912878570116 21065198 57 18411418448794934768 21267235 1 18410019814116477186 21478907 32 18123187076986348255 21521239 73 18199445767704310149 21859007 373 17752177544827250061 221490 88 18264213672226696112 23227448 37 18411981356057211071 23402539 116 18273207574294831021 23558518 356 17754173403317970017 23559900 14 18412822512828389192 3004659 81 18187647973272624796 335352 9 18337954480589829588 34934 24 18411415154865962696 3680242 22 18117838802914321074 4214541 1 18410012130446709121 5104073 3 18411983584833638264 5309563 4 17328029179118719619 532947 4 18126570003323178295 559249 180 18337104554001646538 58051976 100 18337394936524511325 59755656 215 18189613831523343197 6138700 20 18266741277280738919 69090 78 18411980278114903845 9709674 26 18338518654577144942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.86 9.53 3.33 0.72 5.18 1.09 0.14 0.85 -0.23 -0.55 0.02 -0.28 0.31 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 818.547 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 16 8 28 13 19 29 27 23 7 22 11 26 14 31 12 6 24 18 9 30 17 25 5 3 10 15 20 21 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.45 10 0.96 11 -0.01 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 0.05 19 -0.15 2 -0.28 20 0.22 21 -0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.42 29 0.42 3 -0.65 30 0.15 4 -0.65 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 -0.98 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 5 2 18 19 20 21 rings 6 11 12 13 14 15 17 rings 21 0 0 0 0 0 0 0 1 2