19187807 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 16 16 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 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 26 26 27 27 28 11 13 21 15 22 15 25 28 24 13 21 34 21 24 40 10 11 12 13 15 14 16 17 29 30 31 18 32 19 33 20 35 20 36 37 23 38 39 41 42 43 25 26 27 44 28 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.5443 2.2394 -2.2874 0.0039 6.22 3.1525 1.2406 3.5752 -2.4216 -1.1989 -2.2107 -3.7517 -0.1001 -3.1977 -1.0789 -4.3723 -4.4236 -5.6643 -5.7156 -6.336 2.3051 -2.2412 -3.6555 3.9574 5.4016 6.1317 7.4857 7.4866 -3.8174 -2.7283 -3.8572 -3.8625 -3.954 1.4617 -6.1472 -6.2382 -7.3417 -1.731 -1.6931 4.3316 -4.2214 -4.1841 -3.6572 5.7413 8.3526 8.2633 2.7068 3.0241 -1.8362 -1.7713 0.3751 -1.0651 0.8033 0.9466 0.9653 0.2451 2.3138 0.4267 1.0707 3.4059 -1.1779 -0.0036 0.334 -0.527 -0.1896 -0.6199 1.5505 -3.2534 -3.7914 -0.2889 -0.562 -1.636 -1.3398 -0.1059 3.2237 4.3873 3.4701 0.0606 0.6639 -0.1753 -0.8632 -0.263 -1.0283 -3.4701 -3.7198 1.5008 -3.3193 -3.5648 -4.8742 -2.5237 -1.9493 0.5325 -0.3751 1.2768 0.2294 0.2695 0.3501 -0.7259 -0.0675 0.3581 -0.169 -0.0411 -0.3551 -0.1215 -0.1345 -0.5306 0.1625 -1.2943 1.0975 -1.2479 1.1438 -0.0289 0.4723 0.4303 0.4758 -0.2107 -0.196 -0.6492 -0.3634 0.2444 -1.4151 -0.6574 0.3415 -2.2527 2.0213 -0.2302 -2.1608 2.093 0.0072 1.3752 -0.3956 0.7537 1.2855 -0.4559 0.6285 -1.1265 -0.5739 0.6392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0124C85F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18120376707906646059 11524674 6 17489870435932720959 11756154 67 18408609187974413806 12166972 35 18409732846679084884 12516196 113 18059853953106108112 12616971 3 14117503364385502840 12643181 29 18408037429539427922 12760667 363 18342739615360466721 13140716 1 18193840581716474737 13402501 40 18341895177914600678 13533116 47 17988639740121169848 13685833 64 18342739603092678352 13862211 1 18410294731242557853 13911987 19 18187911856248343207 14251764 18 18060420226973800292 14790565 3 17188696342590310273 14849402 71 17274251881311218936 15042514 8 18336269058699108011 15131766 46 15337118036319610080 15183329 4 18409164394714087530 15361156 5 18337393867531055934 15439362 3 17398100557273091461 17492 89 17977667842278434019 17627616 140 18041267765089547955 18608769 82 18335985345522443738 21236236 1 18339643334750666517 21267235 1 18409171008346343305 23522609 53 18056227797569789752 23559900 14 18267578181660085472 23569917 315 18340210803980952319 23576562 1 17459747211157286247 283562 15 18338516318874877129 3004659 81 18333452028773605748 335352 9 18409447003593351799 3383291 50 18408322198291967770 350125 39 18337671915129606657 4073 2 18336264665079426802 437815 12 18202847656042552928 5104073 3 18270398433480174304 563151 74 16915361411769622488 59755656 215 18335415746949007582 6138700 20 18410292497685614015 999808 66 18113632178594449483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 17.61 3.59 0.99 26.73 0.24 -0.03 7.91 1.13 -2.59 -0.5 -0.77 -0.16 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 30 27 18 22 16 19 33 26 24 5 21 23 17 4 35 14 13 31 9 34 8 6 11 15 28 32 25 2 12 20 29 3 10 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.09 11 -0.14 12 0.05 13 0.1 14 0.18 15 0.81 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.5 22 0.28 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.43 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 13 rings 5 5 25 26 27 28 rings 6 12 16 17 18 19 20 rings 28 0 0 0 0 0 0 0 1 11