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0.8102 0.9538 0.4628 -0.2887 -1.1517 0.1144 1.3605 0.7092 1.6864 0.4261 0.9427 -1.1881 -0.3406 -0.3957 -0.6351 0.1823 0.1423 -0.9954 -0.6269 -0.4908 1.0239 -2.5901 -2.8494 -2.721 0.505 1.8553 -0.4282 0.1089 -1.1514 -1.7918 2.0033 1.2133 -0.333 2.4413 1.8739 1.8769 1.1959 1.0394 1.258 -1.8345 -0.4179 -1.5688 1.1383 -0.3657 1.3762 -1.5988 0.3244 -0.4211 1.1101 -1.576 -0.0967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.5924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340487875982083839 1100329 8 18411138009754759497 12082328 90 18342461397187506390 12107183 9 17685772425105291274 12166972 35 17967533510455371124 12293681 160 18188196646675802075 12741549 16 17418374709531968539 12788726 201 18336257964318632307 12954195 1 18337393742982727066 13402501 40 18120082046889460088 13540713 4 17610335314523239635 13540713 5 18044647595192527458 13782708 43 17632577145883047598 14068700 675 18334012826220619996 14347332 77 18339357470934785166 14713325 29 18128541470441650438 14790565 3 17762895468880475973 14866123 147 18340210687441263905 14931854 50 18187629298734152223 14955137 171 18267867366403720775 15183329 4 17822010875183728418 15876981 60 18411426089631412781 16087824 20 18339642219383548037 16090146 7 17386022658586621170 17980427 23 17702404998937438147 1813 80 17916882321114807685 18681886 176 17896033407494161614 19311894 1 18053670170946996528 20775438 99 17259599964778382071 20832881 197 18337111288921771287 21049683 271 18114179808906161631 21267235 1 17968662734873382083 21304303 172 18272374166245658081 21927370 108 18339942496798250635 23557571 272 18411417289332697470 23558518 356 18191033300148558859 23559900 14 18042401499073928622 283562 15 18334575715717646059 3004659 81 17822006566687601670 3298306 158 17544761587076039693 3610482 184 18045247976339236892 469060 322 18336553741478682968 497634 4 18186801349213606574 5171179 24 17687751953271528835 532947 4 17978501263570373273 57527585 103 16952567665039608418 5969126 39 18272087201651669572 59755656 215 18333447647422563638 59755656 520 18120375354717264660 7226269 152 18334296469934294459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 13.23 5.48 1.44 24.38 9.29 -0.19 -10.42 -4.76 -5.87 2.96 -0.51 0.14 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 6 26 15 11 27 24 10 14 7 19 22 18 3 12 23 5 17 13 16 2 21 8 20 4 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 27 0.3 3 -0.57 4 -0.81 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 56 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 26 28 29 hydrophobe 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 25 rings 29 1 1 0 0 0 0 0 1 2