4237220 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 8 8 7 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 3 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 19 36 21 37 5 8 12 5 6 9 10 7 11 8 22 23 13 24 14 25 15 26 27 28 29 14 30 31 16 32 17 18 19 33 20 34 21 21 35 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 11 6 26 15 16 32 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 35 36 37 5.5724 6.4557 -4.0276 -2.328 -3.6745 -1.4085 -1.8254 -3.1579 -1.9634 -4.6252 0.0043 -5.4142 -2.9183 -4.2447 0.9802 2.391 3.3208 2.8447 4.6837 4.2077 5.1273 -1.1339 -3.5245 -0.9419 -5.6692 0.2289 -5.6965 -5.5171 -6.0535 -2.6269 -4.9827 0.6882 2.9894 2.1617 4.5471 6.3957 6.9773 -0.8462 0.567 -1.2676 0.391 0.0272 -0.6145 -1.9373 -2.2372 1.7417 0.9983 -0.345 -1.6973 2.706 2.3351 -0.3858 -0.1429 -0.6145 0.5681 -0.379 0.8032 0.3297 -2.7355 -3.255 2.0758 0.7632 -0.1166 -1.4461 -2.7783 -1.1992 3.749 3.0901 -0.6435 -1.1701 0.9683 1.3592 -0.3342 -0.0847 -1.7173 0.5066 0.0124 0.1262 -0.097 0.4546 0.5552 0.3257 0.0109 -0.4265 0.7067 -0.2085 -0.3182 -0.5362 -0.2295 -0.0424 -0.9772 1.0755 -0.7967 1.2559 0.3199 0.8095 0.3942 0.1744 -0.6062 1.745 -1.2349 -0.0778 0.5259 -0.4044 -0.7919 -1.2473 -1.8523 1.82 2.1256 -1.6667 0.0109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040A7A400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.9946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.406 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18266718282595140042 10411042 1 18047472520370478971 10498660 4 18336260150399067249 10670039 82 18114185211684707342 10680689 15 18335991921206674411 10912923 1 17095242540454368706 10937287 8 17689714160910684673 11089746 13 17458345260690943188 11315181 36 17603586369789476650 12107183 9 17683508551499778994 12236239 1 17312818282135609322 12390115 104 18197503931233045721 12403259 415 18059851792246876672 12596602 18 16226058785528481913 12616971 3 16298387955344538412 12788726 201 16953119778938547194 13073987 5 18334008376692653354 13402501 40 18273495684388852121 13403585 85 18410005580943258384 13583140 156 18060415824579522702 13760787 5 15626222420592543488 14573314 32 18412827967288635878 14790565 3 17764873490314793049 15042514 8 18191590963799495163 15961568 22 18117555343948199012 17844677 252 18409452513820426344 18927931 339 18336269028576489919 19489759 90 18334855025983061282 200 152 16200433554767568594 20645477 56 18409168775411618977 20645477 70 17203335477363433358 21033648 29 17917698115766791640 21033650 10 18043835116471456564 21065201 7 18410009940414217698 21267235 1 18334862770526735179 21792961 116 18060146432163278540 22061861 79 17560806502841101526 22122407 14 15140966132196479719 22393880 68 18341899541638777614 2297311 6 18410581707951198183 23402539 116 18335695057530869215 23557571 272 18413672430446270441 23559900 14 18342457002692026906 3268164 11 18335692849901822533 3298306 158 18201439130103054934 341906 21 18334006181937952144 34797466 226 18200327627247841716 3545911 37 18411420579077107825 4214541 1 18409729547521215576 441001 317 18409727352640057032 5104073 3 18335703780251024778 5281201 14 18202006542743208928 5283173 99 18341330007210165720 542803 24 17167865266173072646 573450 72 18113889455794115946 6327066 14 17897432901450701453 90127 26 18334584568156686320 9981440 41 18187086131189249227 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 14.03 2.23 1.02 13.84 0.57 -0.1 0.36 -1.99 -4.28 -0.08 1.37 -0.05 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 917.832 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 3 6 2 7 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 -0.15 11 -0.18 12 0.49 13 -0.15 14 -0.15 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 5 0.36 6 0.03 7 -0.15 8 0.21 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 4 5 9 10 13 14 rings 21 0 0 0 1 0 1 0 1 10