70129333 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 8 8 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 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 14 14 14 13 28 13 5 6 7 8 9 10 11 12 8 15 9 16 17 18 13 19 20 21 22 23 14 24 25 26 27 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 11 12 14 24 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 4.8307 2.9842 -1.5307 1.2378 -2.9745 -0.8393 -0.8378 0.545 0.5463 2.7179 -3.8271 -3.521 3.4877 -2.8191 -1.3648 -1.3621 1.0722 1.0747 3.0225 3.0211 -3.6109 -3.6249 -4.8962 -4.6078 -3.1093 -1.7296 -3.1142 5.3284 0.2214 1.5397 -0.355 -0.698 -0.1772 -0.4309 -0.4507 -0.6024 -0.6223 -0.8806 -1.4336 1.0716 0.4253 2.3925 -0.358 -0.3934 -0.6579 -0.6934 -1.4489 -1.4634 -2.0393 -2.0344 -1.1972 1.1442 2.9554 2.3085 2.9729 1.0667 0.0475 -0.0323 -0.0038 -0.0082 -0.0014 -1.2128 1.2031 -1.2152 1.2009 -0.011 0.0027 0.01 -0.0005 0.0211 -2.1621 2.154 -2.1639 2.1479 -0.8981 0.8673 0.889 -0.8902 0.0118 0.0156 0.9137 0.0172 -0.8586 0.0535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E16B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.4334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 16443345377258153546 11206711 2 15697720298718859201 11401426 45 16009020713955363735 12162725 195 18334297586615215916 12346645 44 18113616750929639891 12403814 3 18059574732723275935 12491281 212 18260554381153909961 13760787 5 15984827008220374638 14252887 29 14057001590500381008 14289901 80 18409165523741762947 14911166 2 15697994132795853323 14993402 34 15913323589459497427 15209294 21 17822290128559404181 15309172 13 15864074260343763395 15375462 6 18341894082471158391 16945 1 15719398308611309419 17834072 32 18051412868932571529 18186145 218 18114180787573109926 19026448 4 18341619182873281958 19026448 5 18336259067977572986 200 152 17968088772628659895 201361 129 18116431440493331915 20645476 183 17846773031495611238 20645477 56 18338243648470171517 21339142 149 18113907074019067403 23114952 82 17129314047561713901 23402539 116 18409162251525270455 23419403 2 15735966110437804395 23493267 7 18059575746066844379 23557571 272 18272097097525422573 23559900 14 18057322773859306726 265663 24 18408037433586208874 3286 77 18188204403164926092 4175511 318 17632573864020981365 568465 68 14346376549276711361 81228 2 13986047828358292335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.37 7.45 1.6 1.04 3.97 0.95 -0.01 1.76 0.06 -1.31 0.01 -0.04 -0.23 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 567.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 5 9 3 2 7 6 10 4 11 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 0.2 11 0.14 12 -0.29 13 0.66 14 0.14 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 24 0.15 28 0.5 3 0.03 4 -0.14 5 -0.17 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 2 acceptor 3 1 2 13 anion 6 3 4 6 7 8 9 rings 14 0 0 0 1 1 0 0 1 1