69920167 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 15 16 9 12 10 25 13 27 14 12 14 15 9 23 24 14 16 15 16 10 13 11 17 12 18 19 20 21 22 26 28 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 6 10 13 1 1 10 2 11 9 17 2 1 12 1 11 5 20 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 0.9077 2.8775 3.3437 -2.3332 -1.2643 1.9645 -3.6368 -2.5926 2.0799 2.1449 0.6845 0.0601 3.2947 -2.4099 -1.4419 -3.6789 2.5758 0.493 0.3084 0.0431 4.2286 3.2046 2.8187 1.2209 2.7687 -0.5415 4.1201 -4.6655 0.282 -0.5165 -0.5696 -2.1801 -0.144 1.7645 -0.3354 1.786 0.5032 -0.7231 -0.9939 -0.6794 0.5995 -0.9598 1.2154 0.9513 -1.5893 -2.0227 -0.3448 -1.5782 0.6881 1.453 1.9239 1.6939 -1.309 1.8332 -0.492 1.4327 -0.9109 2.008 -1.8093 -0.3296 -0.1392 0.6407 -0.0624 0.1375 -0.0982 0.8181 1.0924 -0.256 -1.0168 -0.1855 0.0241 0.0871 0.3019 1.4145 1.8931 -0.8834 -0.4512 -1.6982 1.1748 1.3331 2.5609 0.055 -2.3895 0.1837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AE5A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 14996292422267823758 12202030 40 16629962243277513423 12251169 10 18336250263378668107 12491281 212 18261117361230033745 12932764 1 18187079563888288701 13296908 3 17346318227959043495 13538477 17 18334287686889652387 13705890 14 17775016682495482622 14144814 61 18335137574981151241 15219456 202 17561083626636165236 15279307 12 18114181930034755107 15309172 13 16588031224779906011 15669948 3 18410290345901860439 15775835 57 18260271828045637669 16945 1 18412820266158981905 17041 50 18202291298774363940 18186145 218 18335420187997724877 19422 9 18040435464603438091 19786989 88 15357706313717771148 20279233 1 16988836194121311078 20559304 39 18334849477085723178 20645477 70 16081353142739547019 20715346 28 17418369220595301122 22445834 79 18042108887083612891 2255824 54 17168141200774152634 22802520 49 16988289663880590640 22854114 111 18040713662472603073 23048698 100 17458061543319037913 23402539 116 18337109064207976596 23557571 272 17631438107264544723 23559900 14 18130792227079410446 2748010 2 18197489843296709097 276578 36 17530971293370635936 474 4 17242466133696318540 57096353 35 18114462361508265423 6049 1 17703513280440019747 7364860 26 18339640019146657850 74978 22 18413952784415281309 77492 1 18040431092411016147 8030462 33 18113617914834069867 81228 2 16841324756583151535 88987 49 18341885290472591287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.87 6.28 1.62 1.23 1.56 0.02 -0.09 0.71 0.7 0.82 -0.14 -1.55 -0.22 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 603.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 16 8 6 13 11 12 2 3 7 14 9 4 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.28 12 0.58 13 0.28 14 0.84 15 0.45 16 0.6 2 -0.68 23 0.36 24 0.36 25 0.4 26 0.06 27 0.4 28 0.06 3 -0.68 4 -0.57 5 -0.42 6 -0.99 7 -0.66 8 -0.66 9 0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 5 1 9 10 11 12 rings 6 5 7 8 14 15 16 rings 16 3 3 0 0 0 0 0 1 1