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0.8357 -0.3749 -0.6424 0.3518 -0.0269 0.3089 -0.0164 -0.4485 -0.1126 -0.3311 -0.4912 -1.2402 -0.5059 1.4214 -1.6489 1.8971 2.195 0.7857 -0.9178 1.0066 -0.5497 -1.8336 2.0396 -0.1822 -2.2805 1.6163 0.7259 -1.4277 0.004 0.5667 0.7553 -0.1514 0.5626 -1.1223 -0.6575 -0.8094 -1.4975 -0.4304 -2.1455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039671E200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10592041358458699983 10050765 1 18410013225859399436 10411042 1 18410575050994943788 10483366 6 18333731291178216267 10622 236 17842546616352497159 10693767 8 18410851109717161891 10917259 69 18194680364162084041 11273773 46 18334017203420704531 11297750 10 18409159992278215556 11410812 94 16660921064038613798 1200032 147 12468356843087946256 12202916 173 18409450263427121874 12596602 18 9078574615764443103 12645989 146 18409735040620713902 12838863 1 18341328907889052518 13248334 5 18266178529777109380 13533116 47 18342177829459493961 13540713 5 18268452211863644680 1361 4 18050851315007064747 13631057 29 18263929835461201346 13782708 43 18130227056633535570 14068700 675 18341616979934847960 14117953 113 18413107243221583431 14340393 91 18333731286698586828 14931854 50 17530685373029369690 15082195 135 17822582731797113708 15152005 77 17917144988140657790 15183329 4 18260263058439701323 15188451 53 17917712387610878066 15320295 40 18201996607999004843 15510800 12 18131072580632301102 18393751 57 11815892353630151685 18603816 31 17489293201767366847 19301676 85 18334018263307566203 19303781 99 18412256268192349710 20028762 73 18272654545399644750 20105231 36 18260274079959552611 2026 5 18272647931625016135 20691028 202 9150299023277926742 20775438 99 18047185530159712890 21304304 249 18343021077811439750 22224240 67 10375870784358798993 23528940 14 18194960748581624850 23559900 14 18335705004432741817 255183 451 18410014317460840852 29717793 49 18410854408557669065 3004659 81 18334291007046929113 3103668 31 18041832901777448029 32027 91 18335430105130206122 4339292 15 18339359657600731102 54076057 255 13767925732392547719 5718773 13 18341333301898643258 59682541 35 10951762011245785631 59682541 52 18335423529677583541 6138700 20 18409450267494839635 9689198 14 11458425713314073283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 24.29 4.55 1.16 14.32 3.05 -0.16 -32.45 6.73 -6.2 1.28 0.17 -0.1 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.695 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 27 12 33 36 22 20 43 16 35 6 13 28 39 3 5 19 30 40 37 32 31 11 14 21 9 42 26 34 44 10 25 41 17 7 29 4 8 18 24 15 38 23 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 31 3 3 0 1 1 0 0 1 4