57577724 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 4 8 5 8 20 8 10 10 6 16 17 7 18 19 21 22 23 10 11 12 13 24 14 25 15 26 15 27 28 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 -0.9526 -2.8782 -0.546 0.6546 -3.4181 -4.9422 -5.5614 -1.5213 1.8859 0.6473 3.0696 1.9026 4.2701 3.1029 4.2868 -3.0859 -3.0401 -5.2755 -5.3246 -3.5385 -5.2799 -6.6531 -5.2322 3.0931 0.9977 5.1918 3.1165 5.2213 -2.5809 -0.686 -0.0862 -2.1147 0.6481 0.6189 2.0083 -0.9666 -0.0521 -0.7854 -0.7015 1.3068 0.008 2.0163 1.3669 1.1083 1.2643 0.1227 0.0181 -1.4579 2.5196 1.9394 2.6209 -1.7572 1.8391 -0.4969 3.0742 1.9195 0.1659 0.0006 -0.0131 0.1532 -0.1046 -0.0598 -0.1222 0.039 0.0173 0.0547 -0.3331 0.3314 -0.3693 0.2951 -0.0551 -1.0427 0.72 0.8601 -0.8943 0.0435 -1.0482 -0.0888 0.7231 -0.5916 0.6141 -0.6438 0.5409 -0.0835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036E90FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.3258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18334582342989242765 10411042 1 17401767424151365347 10447042 23 9799408884486990777 10608611 8 18124877013140353208 11471102 20 18343022185954478708 122479 349 18334859467053254267 12500047 106 18340486793581889866 12596602 18 14129350572057426637 12644460 14 18114461137231628739 12730499 353 18337399249389094699 12769317 202 18267572534205293989 14123255 52 18410009936150690675 14252887 29 11818990751548500904 15196674 1 18410856598299776485 17834072 32 18410013256044534829 17834072 8 18272378555343298420 18186145 218 18410285921737119686 193927 3 10735874019427884349 20645477 56 18335984263137469661 20645477 70 17489040313760486854 212847 35 18334577932332019356 21524375 3 18409449176425160807 22289505 5 18200875076158019124 231179 274 18334294236651306413 23402539 116 18272644671036982044 23402655 69 18202001044689133124 23559900 14 18272653476653569666 25 1 18411415102993948375 293599 30 18409732858766901493 314194 84 8574413341019022625 335352 9 18410856534592945566 4028521 119 18343302574215065553 495365 180 17417521514790138352 4990 188 17988928868291284207 5104073 3 18333728048055310890 59124914 9 18338800009606384833 633830 44 18411975875420043567 6430166 295 18409164437320401264 7832392 63 18337669836275303372 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 297.6 10.32 2.42 0.64 9.61 0.63 0 -7.97 -0.89 0.63 0.19 -0.09 -0.01 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 609.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 3 15 10 12 14 13 7 2 9 8 4 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 0.18 10 0.46 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.85 20 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.51 5 0.37 8 0.46 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 donor 1 7 hydrophobe 3 2 3 8 cation 3 3 4 10 cation 5 1 3 4 8 10 rings 6 9 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 3