17968380 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 8 8 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 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 41 12 4 6 8 16 5 12 17 9 10 11 7 18 19 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 16 3 1 4 3 5 12 17 3 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 0.9668 2.3615 -0.3209 1.014 2.1156 -1.5123 -2.9569 -0.3092 3.3799 1.5277 2.5317 1.5364 -2.9947 -4.0055 -3.3339 -0.4667 0.7874 -1.3135 -1.5255 -0.6679 0.6843 -0.9304 3.8937 4.0977 3.1291 0.7857 2.3157 1.0636 1.7037 3.3105 2.9528 -2.3384 -4.0079 -2.6952 -4.0317 -3.7763 -5.0106 -3.134 -2.8173 -4.4052 1.2943 2.346 1.8685 -0.1344 0.081 -1.0259 0.3701 -0.1334 0.5038 -0.8269 -2.416 -1.0797 1.5054 -1.6479 0.562 0.0275 -1.2037 -0.0049 0.1285 1.4678 1.5383 0.5306 -0.0528 0.1061 -1.6423 -0.7911 -2.7642 -3.1791 -2.4093 -1.3765 -1.8399 -0.1418 -2.2282 -2.047 -1.8452 1.6379 0.4311 0.1631 1.0443 -0.6905 -0.1577 3.2652 -1.1048 0.6227 0.4154 -0.3849 -0.1682 -0.4519 -0.1525 1.8083 -1.0186 -0.5148 1.3209 -0.2029 -0.4662 -1.0331 1.3305 0.5624 -1.4586 -1.5051 -0.4074 1.7796 2.2593 2.5125 -0.7658 -0.8728 -2.0844 0.209 -0.5299 -1.5073 1.9713 1.4648 1.6873 0.1897 -0.337 -1.5018 -0.828 -2.0965 -0.8564 1.6835 1.972 1.4775 -1.0051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01122CFC00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.3076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922523 26 18334010575784318077 12423570 1 13303882133068666904 12553582 1 18340494343818099551 12932764 1 18186523211189276195 13134695 92 18041265600488372356 13296908 3 17967532393874487337 13538477 17 17631754715184350601 13571099 22 18201154335036957207 14115302 16 18060136548789565143 14144814 61 18341614780858623667 14181834 199 18340200886283143972 14817 1 11349921611112845224 14993402 34 18341902865921995446 16945 1 18271241621148611275 18186145 218 18409452492224004195 18522851 268 18336536218444176951 19422 9 17846505863207735951 20201158 50 18340485578011491991 20339313 130 18409456864326800505 20559304 39 17847064397755253657 20645477 70 18410287021634051351 20671657 53 18341337686553324390 21524375 3 17758399964801942540 21730867 7 18340484564282801716 21947302 44 17968096468576772217 22112679 90 17201667513280387392 2255824 54 18335989760822209206 22802520 49 18113902632959624813 232386 152 17203616960375917449 23402539 116 16443066084525704294 23419403 2 15796459750424254402 23526113 38 17386588880829842282 23557571 272 18047736123465154568 23598291 2 18201451267637779045 2748010 2 18120950643995494122 3060560 45 18413107260285102798 3248919 1 17989486329556036679 58051976 100 18411138031123659439 58051976 378 18049998097808723527 6049 1 17749399186828867817 7364860 26 18272088335459868300 74978 22 18410855456323882943 8030462 33 17489305321768949177 81228 2 17829892027573966632 81539 233 18189330337484624924 93112 12 18409444787263639463 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 6.15 2.04 1.37 4.05 0.09 -0.47 -1.22 0.87 -1.36 0.46 0.13 0.18 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 564.225 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 33 14 12 44 49 48 39 29 22 46 47 11 23 18 50 38 52 31 13 16 26 5 41 43 35 20 2 27 36 42 28 4 45 21 24 37 51 15 17 10 32 19 25 1 40 7 34 30 8 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 12 0.66 2 -0.57 4 0.06 41 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 12 anion 4 5 9 10 11 hydrophobe 4 7 13 14 15 hydrophobe 5 3 4 5 6 7 hydrophobe 15 2 0 2 0 0 0 0 1 1