68091307 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 8 8 8 8 7 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 17 17 17 10 12 9 25 13 27 14 10 14 15 14 16 17 15 16 16 31 11 12 18 11 19 20 21 13 22 23 24 26 28 29 30 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 2 11 12 18 3 1 10 1 5 11 19 1 1 12 1 9 13 22 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 1.6348 3.8174 3.0295 -1.6194 -0.4872 -2.8394 -1.668 -3.933 2.9513 0.7845 1.5037 2.9238 3.085 -1.6534 -0.5793 -2.8414 -4.1089 3.2536 0.6637 1.2793 1.2411 3.6838 2.3029 4.0574 3.697 0.363 3.1417 -4.5644 -4.7784 -3.9834 -3.702 -0.1237 1.124 -2.4884 2.2604 0.2613 0.3576 -1.7138 -1.6385 1.1871 0.8537 1.346 -0.0971 -1.3805 1.0599 -1.0826 -1.0043 1.0788 2.026 1.6749 0.7332 2.376 -0.0735 -1.4994 -1.4006 1.942 -1.6371 -3.2903 1.0124 0.598 2.1298 -2.6177 -1.172 1.4008 -0.6074 -0.5808 -0.2587 0.0063 0.3473 0.6096 0.2893 -0.5513 0.6892 -0.5299 0.2768 -0.3007 0.0659 0.326 -0.0103 -0.3495 -1.2677 1.5716 0.9509 -1.3191 1.0311 0.779 1.9125 0.0778 -0.069 0.9829 -0.7306 -0.2802 0.8107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040EFDAB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.0495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412260640304935080 10618630 7 18260551159865231719 10922523 26 18408885113863979614 1100329 8 16178196688004729168 11132069 177 18334294266953688161 12032990 46 18261964041376906387 12251169 10 18199467842818183608 12500047 106 18410290332631622222 12507560 40 18342174483763859312 12553582 1 17758132770618085723 12932764 1 17988925608384596268 13296908 3 18409171021268012615 13581323 91 18260827137236291724 13675066 3 18260272953780438241 14144814 61 18409731772134770954 14252887 29 18264498440968790251 14866123 147 16325979868541413234 15196674 1 18408606954675984715 15219456 202 18343301482939743032 15309172 13 17060345153305324965 15536298 74 18411136917935884203 15653759 3 18409168817897100705 16945 1 18338795740308431764 17804303 29 18337962177255736822 17834074 16 18410576171379625002 18186145 218 18200886101317715409 19049666 15 18341609253177808408 19784866 170 18339359798616941296 20279233 1 18412260657505630445 20361792 2 16081081602005964876 20510252 161 18412547630483767449 20559304 39 18189062047804169132 20645477 70 17917426493165281830 21501502 16 18411422812496927684 21501925 9 18263643025354263613 22169311 21 18409443678703166973 23402539 116 18268699684079216079 23463225 33 18333737922369733463 23559900 14 18410575059447312756 2748010 2 18337107878090043070 474 4 14547872062614432650 495365 180 17845639383230006040 5104073 3 18411139121443830043 69090 78 18343294860448345487 7364860 26 18343300341048323390 77492 1 16950284030859577437 81228 2 18186806889479266289 8809292 202 18336272236378723503 9709674 26 18408608092784562298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.45 7.19 2.16 0.89 1.62 0.55 0.05 0.77 1.2 -0.11 0 -0.55 -0.11 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 640.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 14 7 17 6 2 9 15 3 16 10 4 13 12 8 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.58 12 0.28 13 0.28 14 0.69 15 0.45 16 0.72 17 0.3 2 -0.68 25 0.4 26 0.06 27 0.4 3 -0.68 31 0.4 4 -0.57 5 -0.42 6 -0.42 7 -0.66 8 -0.85 9 0.28 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 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 8 donor 5 1 9 10 11 12 rings 6 5 6 7 14 15 16 rings 17 3 2 1 0 0 0 0 1 1