19187810 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 18 18 19 19 22 22 22 23 23 23 24 25 26 26 26 27 27 28 28 29 13 14 21 17 22 20 26 17 25 29 24 13 21 33 21 24 38 11 12 14 13 17 15 16 30 18 31 19 32 20 34 20 35 23 36 37 39 40 41 25 27 42 43 44 28 45 29 46 47 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.0449 2.8075 -1.9302 -7.2127 0.3602 6.6726 3.5606 1.7289 4.0589 -1.9183 -0.7347 -3.279 0.4044 -1.6388 -3.9816 -3.8983 -0.6895 -5.3033 -5.2201 -5.9226 2.8177 -1.9583 -3.3981 4.3918 5.8205 -7.8723 6.5065 7.8674 7.9162 -2.3334 -3.5122 -3.3646 1.9054 -5.79 -5.697 -1.4174 -1.4787 4.8333 -3.9564 -3.8959 -3.4569 -8.8881 -7.9665 -7.3898 6.083 8.7076 8.715 -2.8854 -3.1041 1.5529 0.5391 1.5997 -0.2476 1.0663 -0.9055 -0.9456 -1.241 -0.4659 -0.783 -1.2356 -2.5734 -0.7573 -0.364 0.9563 -0.3129 0.0806 0.1062 -1.6121 2.9659 3.4327 0.3188 0.6606 0.5393 1.778 1.5412 0.2959 -3.3877 -1.0793 -0.3761 0.0859 -0.3182 0.4064 3.4767 3.1864 -1.4712 2.915 3.2011 4.5104 0.9132 -0.474 1.2249 2.6558 2.1961 -0.3128 0.499 -1.2043 -0.1638 0.1873 -0.2513 -0.4149 0.6947 0.1145 -0.3562 0.296 0.1272 0.2676 0.2147 0.5063 -0.9371 1.4452 -0.1088 -0.9644 1.418 0.2132 -0.4317 -0.3953 -0.4221 0.179 0.1287 -1.0779 0.5446 0.2369 -0.3453 0.6648 -1.864 2.3926 0.2523 -1.9337 2.3384 0.4087 -1.3552 -0.756 -1.209 0.5253 -0.5978 -0.9129 -1.4828 -1.7828 1.0116 0.4168 -0.7429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0124C86200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967814955320052027 10050765 1 18194401082794556774 10906281 52 18337969972937805582 11315181 36 17632017541576637651 12166972 35 12685092605573766518 12236239 1 17917711263416162115 12741549 16 17167867487584236821 12838862 33 18335967740377377748 13140716 1 18045792435524973227 13402501 40 18413108385877529912 13911987 19 18188754120567228183 14117953 113 18408327700798682148 14394314 77 18340493266657521617 15183329 4 17131836469001349138 15276724 80 18341328882170911781 18608769 82 18411135865668571808 20721686 56 18335707122310521931 21033648 144 18413673495973265127 21033648 29 17676489402497068807 21150785 3 16630527340846158831 21236236 1 18410012096292893985 21298829 104 18342463616936752049 23559900 14 18270394035476289616 24771293 8 18412831278729831689 2747138 104 18261692435681089555 283562 15 18337108965371124033 335352 9 18337109059222016644 350125 39 18410011043983728008 4325135 7 18201719552543128788 46194498 28 17916311537010001470 5104073 3 18116153273205740498 59755656 215 18411421700691313118 7226269 152 18186800309251382139 9961470 85 18123184877251248360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.2 20.63 3.11 1.01 17.79 0.16 0.05 9.83 -1.34 0.34 -0.47 -0.99 -0.22 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 20 27 14 16 23 9 3 5 22 26 15 11 25 4 12 19 2 7 17 10 21 13 8 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.05 11 -0.09 12 0.05 13 0.1 14 -0.11 15 -0.15 16 -0.15 17 0.81 18 -0.15 19 -0.15 2 -0.38 20 0.08 21 0.5 22 0.28 24 0.71 25 0.05 26 0.28 27 -0.15 28 -0.15 29 -0.01 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.37 4 -0.36 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 13 14 rings 5 6 25 27 28 29 rings 6 12 15 16 18 19 20 rings 29 0 0 0 0 0 0 0 1 11