69592008 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 13 6 16 17 5 8 9 7 18 7 12 19 10 20 11 21 13 23 13 24 14 22 15 25 16 26 17 1 2 1 3 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 5 4 18 7 6 19 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 -6.5165 2.2931 4.6839 -2.0062 -0.5517 1.7159 0.2425 -2.6904 -2.7169 -4.0851 -4.1116 2.4229 -4.7957 3.8116 4.442 3.6447 4.2176 -0.1015 -0.1892 -2.1823 -2.2012 1.9279 -4.6056 -4.6523 4.4016 5.5253 0.1359 0.3522 2.7407 0.1911 0.2091 -0.8667 -0.8859 -0.9742 1.3392 -0.9913 1.3221 -2.0539 0.1569 -1.9856 -0.7497 0.3791 1.6811 1.1985 -1.8801 -1.8853 2.2564 -3.0169 -1.9047 2.224 -2.8937 -0.6874 0.003 0.0383 0.2067 0.0156 0.0195 -0.0544 -0.0407 0.3621 -0.3343 0.3584 -0.3381 -0.1579 0.0083 -0.1664 -0.0727 0.0267 0.1259 0.0625 -0.1144 0.6635 -0.6084 -0.2308 0.6352 -0.6133 -0.246 -0.0786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425E3C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.2702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18051695435321566310 10595046 47 18343299275880401895 10912923 1 17846500318568467795 11287383 113 18409449185088714747 11405975 8 18336265634977073235 12107183 9 17548138827255750555 12403259 415 18114458972895067973 12616971 3 17988352706844432647 12730499 353 18409738378195678314 12769317 202 18200867500310774760 13081056 2 18408322163889452717 13167823 11 18413105035413058159 13533116 47 17241037704656084187 13955234 65 18411699859922038938 14251732 16 18338519742011167899 14341114 176 18409737261509293505 14461889 52 18263361554646537035 14528608 73 18341895224847855332 15196674 1 18410012143310148193 15342168 16 18189899893229629660 15961568 22 17676773166749585628 16079462 125 17967520273566735125 17834072 33 18342736317120917711 17844677 252 18340775836227815481 18186145 218 17822007571277263142 19427546 62 18337392755092678726 19433438 28 18040718039265628741 200 152 18060134302563899867 20645477 56 18187366515206693023 20645477 70 18271527490109377374 21065198 57 18337391534905118359 21267235 1 18339651039932454134 21315763 129 18336542720597479220 21452121 103 18410285922517900000 21652331 79 18410854373602046045 23402539 116 18410569558005526959 23557571 272 17386006118107713317 23559900 14 18266736883539939498 239999 70 18271248231620777502 245318 6 16882461914927333388 29717793 49 17775570797105245943 34797466 226 17988651808599054125 3545911 37 18335423460614903404 4073 2 18040723592537517498 4214541 1 18337391526668410285 4463277 17 18409730639339694521 449060 50 18409448098308956085 474 4 17895199947562542156 5104073 3 18334298639108849705 5281201 14 18340492153711462710 5374978 207 18334010575309453946 542803 24 17561367266598166003 6025842 7 18343585127334270726 7495541 125 17704064123102407171 77779 3 18410856538349751299 90127 26 18261682475942028249 9709674 26 18338242569953975359 9971528 1 17894352168062277932 9999458 23 18408323281456929062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.76 13.64 2.09 0.65 8.48 0.63 0 2.82 -0.15 -3.21 -0.01 0.11 -0.01 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.38 17 0.48 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.56 4 0.03 5 -0.18 6 0.34 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 6 12 14 15 16 rings 6 4 8 9 10 11 13 rings 17 0 0 0 1 0 1 0 1 1