873281 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 8 8 8 8 7 7 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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 22 9 11 21 22 14 7 9 11 11 14 25 10 13 9 14 15 12 23 16 19 17 24 18 26 17 27 28 20 21 29 30 31 22 32 33 34 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 8 9 14 15 18 26 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 -0.4911 -1.5547 5.6881 2.8362 -1.1231 0.6031 -2.5349 1.2267 -0.2016 -2.9583 -0.7657 -4.3172 -3.4444 1.6595 2.1697 -5.2395 -4.8032 3.6194 -4.784 4.3562 4.4153 5.6435 -2.291 -3.1604 0.8577 1.89 -6.3007 -5.52 -4.0787 -4.8823 -5.754 4.0346 4.2818 6.5897 1.6723 -2.7874 0.4844 -1.6104 -0.5273 -2.1535 -0.202 0.1309 0.5245 1.0649 -1.8805 1.3768 -1.1625 -1.2687 1.0835 0.4191 -0.8504 0.8614 2.7343 0.8395 0.6494 0.6015 1.812 -2.133 -3.1268 2.126 0.6499 -1.5889 3.5045 2.7884 2.9742 0.9733 0.5833 0.493 0.5808 -0.4933 0.6522 -0.1519 0.0319 -0.1849 0.0766 0.0982 0.2431 -0.3021 -0.211 -0.2586 0.4981 -0.0848 0.1492 0.1632 0.5415 0.041 -0.6637 -1.1232 1.0987 -0.7009 -0.7187 0.8889 -0.331 0.2839 0.2042 0.8888 -0.3331 -1.7525 -0.2151 -2.1459 2.169 -1.2108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D534100000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.8252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336822117427392608 11552529 35 16734683102272045362 11646440 116 17988371450155682625 12107183 9 17391334231012624505 12236239 1 17967249819592163136 12390115 104 18270975552800074121 12403259 118 18186515531460982692 12403259 415 18271522086935004552 12403814 3 17748819739510326687 12596602 18 16298671667683147633 12788726 201 17845656941162256024 12969540 114 17417804045790740029 13140716 1 18125719238857449272 13785724 45 17684921411374028746 14341114 328 17313101960235578456 14790565 3 18411423877580667480 15042514 8 18121785190976092835 15099037 51 18342460369566721700 15196674 1 18410575046267056971 1601671 61 18335420153764918236 17138139 8 12678882516091283092 17980427 23 17676214576287468757 19784866 170 18334577927752007507 19784866 9 18333728005459019826 200 152 15123516912612276600 20602899 9 15554451824654041495 20645477 56 18413389864679657327 21033648 29 18271795839592224233 21267235 1 18338807813271681091 21279426 13 18269843025568517078 21421861 104 17604979322420984914 21709351 56 18409162242407912917 22182313 1 18270139962222252095 23227448 37 18270118057698651341 23402539 116 18272928353611136516 23559900 14 18052814750157158451 23569914 152 16478258998888361557 293599 30 18413108346763875169 3004659 81 18335424544033462278 335352 9 18412826902395144500 34934 24 18341608231091642938 350125 39 18410858793893338553 3545911 37 18411984654596862289 3759504 43 18114184171902130083 495365 180 17203601615027727858 5104073 3 18261961717904900227 5385378 56 18270128911408426219 542803 24 17821730550392615500 59755656 215 18342462500572095006 59755656 520 17458344173605710562 7226269 152 18131348626891512800 9981440 41 18260832575271810523 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 12.57 2.3 0.84 4.34 0.53 -0.01 -5.67 0.09 -2.15 0.43 0.51 -0.13 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 929.562 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 11 2 7 1 5 10 8 4 9 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 -0.15 11 0.69 12 -0.14 13 -0.15 14 0.62 15 -0.1 16 -0.15 17 -0.15 18 -0.05 19 0.14 2 -0.57 20 -0.15 21 -0.01 22 -0.01 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 20 21 22 rings 6 5 6 8 9 11 14 rings 6 7 10 12 13 16 17 rings 22 0 0 0 1 0 1 0 1 3