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1.3561 0.6017 0.4121 0.8082 0.6823 -0.7244 1.2954 -1.2825 0.5226 -0.5023 0.7759 0.6724 -0.819 2.0317 -0.592 -1.5735 -0.2955 -1.4702 0.9765 2.0104 1.6941 -0.0154 -1.6602 2.2921 -2.2665 1.4545 1.5101 -1.4227 2.1942 2.8954 -0.228 -2.2972 0.3093 1.989 0.9833 1.1842 2.9462 1.8941 -3.3569 0.6901 -1.4615 -0.5578 -0.5289 -1.2399 -1.3657 -0.0498 -2.0872 -1.4014 0.8626 -0.2224 1.1996 -0.1299 0.6779 -0.1302 0.6371 0.6769 -0.9991 0.6785 1.4862 1.4865 2.151 -0.3725 -2.5063 -2.9236 -1.9343 1.2731 -0.6715 -0.7692 -0.7746 0.9212 1.6683 0.4993 2.1186 2.1205 3.018 2.5232 1.6591 -0.1956 -0.3421 -1.3808 1.3082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035AD0D00000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 77 17266646714069617775 10319926 262 18261405437714273291 10498660 4 12031799041071881770 10591671 39 13830122931795939205 10928967 22 15574704846164796056 11370993 144 18342733014507370878 12107183 9 17603873260952576021 12422481 6 17894913983991735211 12523318 42 18341055232725562115 12553582 1 16081084904841070588 12596602 18 18333453165985476016 12633257 1 17531256066718855719 12670546 177 9223238433481315366 13103583 49 17748827435943910752 13583140 156 17703225229953054075 13673619 4 11746941984195770165 13675066 3 18412553110413481791 13941219 33 17240474780319114976 14251732 14 11383824966351040989 14251758 9 17821729403757569717 14251764 30 13262692443164708865 14420673 8 17822861861679150851 14528608 73 12607404381986960338 14767858 380 13686285860681318805 14951699 99 18343025531787568464 15003188 100 10951754301616192834 15188451 53 18115026432796479355 15238133 3 18337121093889509964 15348495 7 18336265729651113016 15537594 2 16515684425008744874 16994733 274 16486701247841852545 17780758 139 18040710385375710977 1813 80 16081094783166027942 193927 3 14418127414024809900 20157964 124 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18340498751461828555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 16.1 2.01 1.79 3.65 0.4 0.06 -5.84 -9.15 -2.16 -0.36 0.96 -0.04 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 12 58 31 7 74 41 73 53 66 38 64 22 37 28 40 69 42 3 27 17 72 44 50 43 29 8 23 56 45 60 68 57 25 65 34 32 33 11 39 61 67 13 16 20 62 52 26 54 30 48 35 2 49 70 55 59 10 5 21 47 63 1 9 6 46 18 71 24 36 4 14 15 51 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.11 11 -0.18 12 -0.14 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.14 26 0.15 27 0.15 28 0.15 29 0.37 3 0.33 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.57 42 0.45 5 -0.73 6 0.05 7 0.14 8 0.48 9 -0.3 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 8 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 5 donor 3 3 4 7 cation 5 3 4 6 7 9 rings 6 13 14 15 19 20 21 rings 6 3 7 10 11 12 16 rings 23 0 0 0 0 0 0 0 1 7