5910208 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 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 16 16 16 14 16 17 4 11 17 27 17 31 32 7 8 18 19 9 20 21 11 22 23 10 12 11 13 14 24 15 25 15 26 28 29 30 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 3 -1 4 11 10 8 2 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 4.6001 -4.0337 -1.8747 -3.1391 -5.4017 -0.6342 0.8177 -1.484 1.3374 0.4832 -0.9868 2.7238 1.0263 3.2548 2.4067 5.0749 -4.1709 -1.0032 -0.7054 0.9163 1.4221 -2.4891 -1.4746 3.3943 0.3848 2.7503 -3.3389 4.7112 4.8434 6.1661 -6.2545 -5.4912 0.5092 2.0145 0.6479 0.1856 0.3332 -2.6402 -2.5861 -1.7207 -1.1723 -0.0655 -0.2913 -0.9644 1.2249 0.3221 1.4142 1.8528 0.9363 -3.6699 -2.3379 -3.0256 -3.1878 -1.877 -2.0365 -1.8141 2.0934 2.4416 -0.5941 2.4545 2.3089 1.8149 0.7645 -0.5583 0.128 0.7077 -0.3068 -0.4074 -0.0511 0.5238 0.071 -0.3335 0.0265 -0.137 -0.2504 0.1048 -0.1996 0.0442 -0.1061 0.0546 0.1313 0.4557 1.577 -0.9291 0.7603 0.067 -1.3833 0.2152 -0.3244 -0.1621 -1.024 0.8943 -0.9139 0.1374 0.2893 -0.5268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005A2EC000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.1546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18114743720362480026 10411042 1 17473542451990150627 10465860 228 18197222447191003425 10493431 412 18409166640496381164 10967382 1 18409445852188766238 10980938 120 18336264522807305503 11471102 20 18337950099791596815 12346645 44 18412262796826475335 12390115 104 18267884924108330712 12500047 106 18341046436547448544 12644460 14 18041558031932157530 13140716 1 18263357161116369792 13380535 76 18410011048083373535 13583140 156 16009292284510383389 14123255 52 18410855455854475449 14790565 3 18409738356621284044 14897335 6 18411981368741185031 15196674 1 18410009966094389318 15475509 35 16371570254719066442 16945 1 18264194838431424582 1741750 31 18411701032141719962 17834072 32 18337112392591710108 18186145 218 18339078190147662799 18222031 100 8574427591171826213 204376 136 18407760343501757187 20645477 56 18336265738462547852 212916 134 18271225206216058354 21524375 3 18411980269456332711 23402539 116 18271518788336453893 23402655 69 18273209777375287269 23558518 356 17682961355375680768 23559900 14 18342739659438995084 25 1 18411415094488370870 25147074 1 18337652196729256162 2748010 2 18409739482139709214 2916195 48 18130780200596468992 293599 30 18410294735500848692 335352 9 18410292506845183166 33824 294 18334576789749470835 350125 39 18192717971268972185 366044 4 18408602578067295939 474 4 18409167714290985125 474229 33 18337111263231511059 5104073 3 18335137596218735154 53812653 166 18410852174778977722 58807428 26 18260533538047167314 6333272 397 18409450276147499451 633830 44 18271526373485958687 7364860 26 18269274551892001214 8272917 22 18268433421718249663 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.17 9.06 2.52 0.66 3.03 1.33 0.01 -7.08 0.65 0.01 0.32 0.11 0.01 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 683.653 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.36 10 0.09 11 0.3 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.28 17 0.69 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.51 31 0.37 32 0.37 4 -0.37 5 -0.8 7 0.14 8 0.06 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 7 8 9 10 11 rings 6 9 10 12 13 14 15 rings 17 0 0 0 1 1 0 0 1 3