60511 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 11 4 11 26 16 39 40 5 6 7 8 21 22 9 10 23 24 25 12 13 14 27 15 28 16 18 29 19 30 17 31 17 32 33 34 35 20 36 20 37 38 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 4 2 5 6 7 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 38 39 40 -3.1736 -1.077 -3.8627 -0.6051 0.7989 -0.5536 -1.6009 1.9043 -0.7943 -0.2697 -2.3307 2.6592 2.1344 -0.7479 -0.2234 -2.5498 -0.4624 3.6775 3.1526 3.9241 1.1123 0.73 -2.5661 -1.1983 -1.8069 -0.4877 -0.9945 -0.0678 2.4837 1.5527 -0.9279 0.0023 -1.7804 -2.4536 -0.424 4.2794 3.3471 4.7177 -3.9333 -4.0071 0.4015 1.2321 2.6543 0.0822 0.3943 -1.1812 -0.1022 0.6417 -2.3949 -1.0383 1.2947 -0.4274 1.931 -3.5412 -2.1847 2.6221 -3.4361 -0.1997 2.1586 1.0932 -0.4296 1.2713 -0.5198 -0.7551 0.8582 2.0561 -2.5252 -0.0801 -1.4373 2.7724 -4.5165 -2.1035 2.7586 3.4244 -4.3288 -1.029 3.1658 1.2707 1.9449 3.5498 -0.0994 0.463 -1.4128 1.2005 1.8019 0.3259 2.3683 0.7971 0.9198 -1.0094 -0.1288 0.3477 0.3506 0.1264 -1.8027 -0.8204 -1.2347 -0.5781 -0.5753 -1.0396 2.4593 2.4621 2.0625 3.1521 2.8593 0.4094 1.9761 -1.4763 0.7065 0.7142 0.5692 -2.8619 -1.5875 -0.0814 -1.852 -0.9381 -0.9321 -1.7595 -2.1414 -1.8777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EC5F00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.0509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17469905727181524684 11578080 2 17253202611343638201 12173636 292 18115305708354016006 12592029 89 18339082566835505371 12617007 42 17045665784560026615 12788726 201 18046049721393565683 13132413 78 8285902640683236303 13149001 5 17702650198135375328 133893 2 17767134102778059067 13464514 151 17686908219635568865 13681431 1 17477764576829772711 14004458 79 17835489963308742053 14181834 199 17194568907508431179 14251751 93 18340759373696992853 14817 1 16688156133855220555 15163728 17 17972341536890337604 15210252 30 17541913808983507991 15502722 9 18052251796224689901 15849732 13 18046601449003761450 15852999 172 17845637197582327890 16945 1 18336261335730601730 17134986 127 18263352620972051436 17357779 13 17341523416643335063 1813 80 17403181894161895594 18981168 100 14491007430023157626 19868273 293 18411135866022103648 20602899 9 18131355215017565731 20645476 183 18408881832793879874 20905425 154 17187836524797030492 21285901 2 17914330427573138327 21304303 282 17544419471160521620 21421566 26 17621903288478439076 21524375 3 18114170887605174297 21860390 5 16888036039210282805 22889148 1 18129653243942652182 22907989 373 18197509625562686149 23114952 82 17833545700681914813 23419403 2 17471056542372499187 238 59 18269551641785840821 26353 1 17404567270243805023 298252 57 18335412422707474936 3060560 45 18194102041465162548 4175511 376 17831303800514489483 576247 118 17400914696753473106 5845 1 10197123715121685635 6138700 20 17907578026404623254 81228 2 17909251821992434611 9999458 23 16445313357190743065 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.76 5.34 3.85 1.75 4.22 1.63 -0.43 -4.13 1.84 -3.46 1.85 -0.7 0.1 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 840.417 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 7 10 5 11 12 13 1 6 4 2 3 9 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.15 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 0.44 40 0.36 5 0.14 6 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 6 6 9 10 14 15 17 rings 6 8 12 13 18 19 20 rings 20 1 0 1 0 0 0 0 1 2