61198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 4 -1 5 -1 8 1 9 1 1 1 2 2 3 3 4 5 6 7 10 10 10 11 11 11 12 12 13 13 10 11 8 12 9 13 8 9 8 9 12 14 15 13 16 17 18 19 20 21 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 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 0.0007 -3.5667 3.5665 -4.5684 4.5685 -5.8361 5.8359 -4.7697 4.7696 -1.1751 1.1749 -2.391 2.3909 -1.1948 -1.189 1.195 1.1893 -2.3509 -2.3586 2.351 2.3587 0.0923 -0.602 -0.6018 1.3712 1.3711 -0.4622 -0.4626 0.1565 0.1565 -0.7082 -0.7075 0.1982 0.1986 -1.3425 -1.368 -1.342 -1.3675 0.8602 0.8146 0.8607 0.815 0 -0.0142 0.0142 0.0327 -0.0327 -0.0207 0.0207 0 0 -0.0058 0.0058 0.0122 -0.0123 -0.9003 0.8703 0.9002 -0.8701 -0.8626 0.9201 0.8626 -0.9201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EF0E00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.9459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11287383 113 18411421738686681250 114248 4 17703791422680299051 13533116 47 17168133500013497986 14123238 8 17966969422050675127 14251718 22 18201719574313338191 17834072 33 18201717387805563607 17834076 25 18411699889385039498 187816 3 15626225723401691239 20645477 70 17917154884151066854 20719005 15 18410573989462262182 20767249 213 18335702762359313173 23402539 116 18201714059385244501 366044 4 18407759244222770875 42788 4 18410856563934782855 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 216.49 14.36 0.98 0.54 0 0.25 0 1.6 0 0 0 0 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 403.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 13 1 10 31 27 16 47 17 34 29 28 23 33 61 49 3 25 36 39 11 21 58 8 50 2 51 37 46 6 14 52 12 22 32 57 20 44 30 26 9 43 18 41 48 60 59 56 19 24 7 55 40 45 42 5 54 15 35 53 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 2 -0.27 3 -0.27 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 1.03 9 1.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 13 0 0 0 0 0 0 0 1 1