5353685 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 53 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 16 18 18 19 19 20 21 21 24 24 24 17 12 24 16 31 20 35 15 22 36 23 10 11 13 15 18 19 12 25 14 26 16 17 27 15 23 17 20 28 21 29 22 22 30 32 33 34 1 1 1 1 1 1 1 2 1 1 3 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 11 8 26 14 15 23 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 4.6527 4.8772 5.9341 -5.4321 -1.6793 -6.5264 -0.399 2.1155 -2.9317 2.8607 0.7591 4.1469 2.6267 -0.3744 -1.6726 4.6731 3.9129 -3.59 -3.4811 -4.7978 -4.689 -5.3474 -0.3864 4.7483 2.4558 0.7396 2.0254 -3.166 -2.9771 -5.1059 6.1448 3.7156 5.397 5.0614 -6.2505 -6.7516 -3.3595 2.0368 -0.3668 -1.9756 -0.1271 0.5415 0.3102 -0.2057 0.1528 0.9574 -0.1366 0.893 -1.4315 0.0435 0.0212 -0.3335 -1.4958 -0.9843 1.4162 -0.8579 1.5426 0.4056 0.1924 2.7612 1.9161 -0.2649 -2.3318 -1.9716 2.3091 2.5329 -1.2881 3.0963 3.6399 2.1454 -1.7023 1.4861 0.7415 -0.0042 0.8004 0.9031 -2.6485 1.3378 1.9265 -0.7855 -0.7028 -0.6614 -1.35 -0.1257 -0.3863 -0.6469 -1.4188 0.2797 0.1495 -0.2345 -0.4852 0.4517 0.2008 0.6693 0.772 1.2174 -0.9769 -2.4301 -0.493 -0.4023 -0.8462 0.3634 1.0306 1.3571 1.1649 2.0664 1.353 1.3936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B0D500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17988913496503157183 11089746 13 12679460863723583702 11405975 8 18337389335929114759 12107183 9 17833833767937279977 12236239 1 17846774109943514534 12403259 415 17894623739076577556 12596602 18 18272938245284933203 12616971 3 17989197162387734452 12788726 201 16988572277097326002 12892183 10 18409166618979347181 12969540 114 13758067446761098053 13073987 5 18410295813400256281 13167823 11 18334574620548497051 13533116 47 18335986385352668890 13583140 156 18340758269869474141 13782708 43 17168417152723795858 13785724 45 17768537088807143654 13862211 1 15285360630548552833 13955234 65 18410566280929948210 14341114 176 18335708217157884693 14849402 71 18337669828398259304 15238133 3 16917063343888843754 15348495 7 18409449184956794091 15475509 35 17023448752536078090 15475509 84 18128250078818652496 1601671 61 16272211898590241932 16989378 47 12686206265082045032 17349148 13 14707209902776295093 17844677 252 18409453544185322349 18222031 100 15140687981355572511 18785283 64 17897730005154149004 19377110 9 18271232936703756934 20028762 73 16805615806089723411 21033648 29 15051733058600302867 21150785 3 12179853805253767250 22289505 5 10592043570778404946 23402539 116 15574713573723087255 23559900 14 18040719139093917262 23569914 2 17688818260492074893 23569943 247 17025149610228609907 312425 54 18260274014642862795 3178227 256 18408880738489784234 3663271 9 18413112766622956819 4073 2 18113626715322572498 4340502 62 18410015450514483794 5104073 3 18411140203875652569 8863177 126 18114182978355194562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.52 15.34 2.5 1.48 7.2 0.84 -0.32 1.28 6.01 -4.55 0.96 0.69 -0.16 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 86 66 65 46 22 53 62 43 26 93 82 38 17 24 97 71 73 51 58 35 49 80 44 28 1 25 69 87 98 40 59 18 67 4 50 96 77 52 19 48 63 81 39 78 74 6 13 36 94 99 41 68 2 16 95 21 8 42 89 64 15 45 23 37 83 61 47 14 12 90 20 7 79 32 60 92 11 88 57 34 5 75 27 84 91 10 55 76 31 56 29 85 70 9 72 30 54 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 -0.18 12 0.08 13 -0.15 14 0.08 15 0.47 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.49 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 35 0.45 36 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.56 8 0.03 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 6 8 10 12 13 16 17 rings 6 9 18 19 20 21 22 rings 24 0 0 0 1 1 0 0 1 36