24982775 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 42 43 44 45 46 47 48 49 50 51 16 16 8 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 30 30 30 3 4 9 18 6 7 25 30 23 11 16 17 16 23 24 44 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 18 19 20 22 41 21 42 22 23 43 26 27 28 29 28 45 29 46 47 48 49 50 51 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -3.7451 7.9526 -3.6226 -3.4697 1.3966 8.3285 8.4544 -4.4361 -5.2081 2.0091 -4.8361 -5.2846 -6.7232 -6.9962 -6.8468 -5.3934 -3.061 -2.5993 -2.078 -1.2521 -0.3116 -0.7245 1.0929 3.4236 6.2092 4.0711 4.1688 5.464 5.5616 8.4561 -4.035 -5.6421 -4.6083 -5.2255 -6.9617 -7.409 -6.3471 -8.0288 -7.4483 -7.233 -2.3358 -0.9484 -0.0393 1.6474 3.5643 3.6769 5.9486 6.1226 9.5468 8.1105 8.0307 -2.2887 0.2593 -2.8131 -3.1331 -1.6195 -0.5607 1.6224 0.6349 -1.6224 0.3627 1.9898 2.8162 2.5264 1.0737 0.0943 -0.3455 0.3635 -0.9543 1.3661 -1.2792 -0.2622 1.0603 -0.5769 0.338 0.2895 -0.7257 1.3774 -0.7499 1.353 -0.5962 2.5072 1.9316 2.6672 3.8784 3.1672 2.8217 0.7851 1.0173 -0.7972 0.5041 2.4213 -2.3202 1.8963 1.1619 -1.5661 2.2115 -1.5911 2.1695 -0.6537 -0.0362 -1.6015 0.2588 -0.1311 1.6065 -0.8895 -0.9212 -1.2739 -0.0233 0.481 0.0685 0.1747 0.8908 -0.312 -0.7417 -1.1313 0.0303 0.211 0.2931 0.1671 0.187 -0.0294 -0.1144 -0.0099 -0.3187 0.102 -0.0411 -0.5265 0.659 -0.598 0.5875 1.3447 1.4303 1.6332 -1.1622 -0.0447 -1.5996 0.0624 -1.9669 -1.4973 -0.19 0.969 0.2212 -0.1052 -0.1187 0.6879 -0.9787 1.1528 -1.0856 1.0334 1.3476 2.2157 1.335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D34F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.8094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334014994830989992 100830 39 18411136918231575593 10299344 5 18040152921108129698 10319926 262 18341884225974661442 10411042 1 17977386363735042115 10666366 153 18202572748845979950 10669705 176 18412829066789714236 10835480 77 18342739568321444541 11135926 11 18186791470346525431 11315181 36 18059860579871153577 11524674 6 16845293864599478446 11719270 70 17988925553473726798 12539745 222 16660649613948393731 12616971 3 16877951559109663822 13811026 1 18344144804459126704 13885169 127 18410293609976544608 14251764 18 18335138687852343672 14856354 85 15791737421208435795 14933364 13 18342460361525309440 15021287 119 17167869672862610901 15131766 46 15432604032538076311 15142383 8 18410572873820642276 15183329 4 18343584014789840192 15461852 350 17917989503475189613 16989713 51 17559388269975172527 17093844 174 18410855481671648363 21033648 29 18129930282772118912 21150785 3 13470683754871300304 21236236 1 18413108368776606433 21792961 116 17703515407334885456 23522609 53 17896061922172664476 23559900 14 18201150061966712113 23569943 247 12749869169351862532 249057 3 18334858329261597261 335352 9 18411134749815962085 4073 2 18260271888792579642 44389302 135 18188195513844290754 44802255 64 17385991864040192183 4625314 4 18408606972768347364 5028188 123 18187936110134158182 54039377 194 11455595618225092581 58260988 114 15430898638880311459 59755656 215 18341898446331946150 6009941 240 18187648020237852923 6086070 43 16988550338262225522 9831232 110 18272663333751701742 99344 41 18409446973576533890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.8 25.83 2.59 0.98 39 0.58 -0.06 -7.96 1.2 -5.2 -0.05 0.23 0.18 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.431 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 25 9 13 10 15 18 8 7 22 2 16 21 19 12 24 4 23 3 26 17 6 20 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.5 10 -0.55 11 0.37 15 0.06 16 0.44 17 0.1 18 -0.01 19 -0.15 2 1.2 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.12 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.11 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.52 9 -0.64 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 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 1 8 9 16 17 18 rings 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 7 8 11 12 13 14 15 16 rings 30 0 0 0 0 0 0 0 1 2