58709127 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 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 7 14 13 15 9 14 17 29 8 10 13 8 12 30 15 18 16 31 15 21 22 16 32 17 19 33 23 20 34 20 35 36 24 37 25 38 27 39 26 40 26 41 42 28 43 29 44 45 1 1 2 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.2104 -2.9531 3.2988 2.467 -2.9482 -1.3851 0.9896 -0.1521 3.2316 -1.4766 1.3924 0.8983 -2.5754 2.9758 2.655 -0.3348 -3.3889 4.4747 4.2071 4.9646 0.9003 0.6726 -4.5156 -0.3117 -0.5393 -1.0315 -5.2365 -4.8147 -3.6745 -0.0749 -2.431 1.7834 -0.4061 5.0561 4.5748 5.9346 1.4412 1.0194 -4.8469 -0.6956 -1.0992 -1.9755 -6.1253 -5.3604 -3.3025 2.721 2.5466 -2.3913 0.4692 -0.1331 2.1893 2.6259 2.2856 -0.6432 2.4332 -2.4473 2.8698 1.8342 1.5864 -1.8693 2.7735 0.6199 -0.6906 1.6435 0.4789 -3.5937 -1.8541 0.3243 -4.1471 -2.4073 -3.5538 -0.8177 -1.6177 -1.2353 2.0948 2.3735 3.1366 2.9659 -1.6055 2.5637 0.4826 -4.0749 -0.9764 0.9462 -5.0393 -1.9474 -3.9839 -1.0841 -2.5129 -1.8257 -0.426 -1.5671 1.5512 0.0726 0.7178 0.1313 0.2119 -0.5135 -0.0012 1.5018 0.1972 1.5821 -0.6249 -0.4934 0.6287 2.2271 -0.3148 -0.6114 -1.1263 -1.1822 0.821 -0.8398 -1.0652 0.4078 -1.2532 -0.6294 -0.7342 0.322 1.0101 -1.5815 2.0185 2.1532 3.2936 -0.6505 -1.5669 -1.6701 1.6316 -1.3742 -1.8896 0.8936 -2.0625 -0.9509 -1.2983 0.5972 1.8409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037FD48700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.6176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18270413788336481862 1100329 8 18267866258306854978 11007060 377 18264510467858485420 11014199 57 17692250738119182215 11513181 2 17915748578223838230 12156800 1 17979885497370635640 12539773 59 16548026314821825349 12788726 201 18059587892245049560 13122387 1 18411698828707686427 13140716 1 17908134726826622928 13383661 66 18128563572185750206 13402501 40 18336270153831326823 14117953 113 17689708667092605877 14251757 5 18194137423954074694 14787075 74 18341334473928330263 14931854 50 18411704296195552852 16114785 44 15399051545700104264 17093844 170 16971664300865653217 17138139 8 18272077353244304372 17492 54 18335707168990458123 19319366 153 18188491401702136166 19591789 44 18410294760853654869 20764821 26 17904195180684936055 20775438 99 17266342101687092575 22393880 68 18264774268432830412 23559900 14 17977368444170718179 238918 7 16689904546607178536 3298306 158 18410282632346019951 4280585 95 17471006983019819802 445580 102 18410857638130488895 463206 1 18269834384205138983 484989 97 18192157220386961271 5171179 24 16980119498466404624 5309563 4 18337957904459336531 57527585 103 17608967216582638235 6287921 2 17697606493569961550 9896288 288 17840864076326081176 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 8.94 5.28 1.49 2.4 2.4 0.39 0.45 -2.88 -0.34 1.33 0.05 -0.66 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.01 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.7 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 52 65 49 41 50 68 66 24 84 58 73 80 40 39 45 32 86 82 5 17 47 85 27 61 6 43 31 42 75 87 38 76 67 83 10 59 81 74 56 55 18 78 70 3 63 37 33 23 20 15 14 9 8 34 13 71 29 62 69 26 64 25 12 28 72 35 4 2 53 36 51 7 46 19 54 30 60 48 79 22 11 57 44 77 16 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.17 10 -0.15 11 0.09 12 -0.15 13 0.4 14 0.39 15 0.4 16 -0.15 17 0.4 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.09 7 0.08 8 -0.15 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 21 22 24 25 26 rings 6 4 9 14 18 19 20 rings 6 5 17 23 27 28 29 rings 6 6 7 8 10 12 16 rings 29 0 0 0 0 0 0 0 1 1