155160 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 8 8 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 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 9 19 11 34 4 6 10 8 11 6 9 12 22 8 14 15 23 13 13 24 16 17 25 26 27 18 28 29 16 30 31 20 32 21 33 35 36 37 38 39 40 41 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 -4.1843 0.6776 -0.1872 1.2061 -2.3188 -0.9756 3.5178 2.1694 -2.8738 -0.7423 1.5958 -3.1481 -2.0855 4.5457 3.905 2.944 -3.8234 4.8191 -4.4871 -5.1496 4.5951 -0.5447 1.8725 -0.142 -2.5095 -3.8812 -2.5113 5.4881 4.2389 4.952 3.2608 -3.1846 5.24 1.1364 -4.2596 -3.9285 -5.5568 -5.572 -5.8323 4.822 4.1834 -0.5262 2.9428 0.3665 0.6793 -0.4246 -0.1233 -0.0299 -0.3123 -0.2366 0.5549 1.9545 -0.9485 0.2533 -1.0898 1.2447 2.2369 0.1416 -1.8993 -1.852 0.2821 -3.2141 -0.2691 -1.3088 0.9362 -1.5181 -1.6811 0.4031 -0.6339 -1.7412 1.4776 3.225 0.8459 -1.3757 3.7519 -1.9533 -2.6034 -2.0243 1.0865 -0.3959 -3.7384 -3.7862 1.1929 -0.3381 0.5072 0.275 -0.3096 -0.5341 0.2504 0.4693 0.9562 1.7729 -0.1391 -1.4355 1.9975 0.4592 -0.1636 -0.3583 -2.2253 -0.782 1.6222 -2.3302 -0.8869 -1.5229 0.7909 2.5956 -2.1243 -1.0805 2.986 0.7897 1.2883 -0.3392 -0.6813 -2.7529 -1.6371 -0.6224 2.6879 1.0549 1.475 -2.9223 -1.8301 -1.8088 -0.0629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00025E1800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.8622 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 10042902 136 17418103070795425510 10062212 137 17418095433815921799 10319926 262 14117527493590711166 10498660 4 15430297162384396677 11796584 16 16515675612368876138 12236239 1 17988376956493679280 12390115 104 16588301623895914045 12553582 1 18264211323001424354 12596602 18 15338827660916104138 12623949 98 17755610439525744811 12633257 1 15626509375810803066 12839892 36 15769772425094744486 13533116 47 17775273984985151782 13760787 5 18201720682013895945 15099037 37 14189570871218258709 15806764 133 17603872229812180989 17349148 13 17632859732664859367 17357779 13 18260266300955426004 1813 80 18198083412351357454 18186145 218 17603581937024862489 18222031 100 18272080562159977774 19784866 240 17917419921912863119 200 152 18130780170557700981 20645477 70 18334300889919677498 20693207 138 17750250229839607122 20775530 9 17699019383856759510 21033650 10 16443353031169294132 21069387 34 18343579655171038246 21304303 282 15838738047050654057 21728266 224 16773789281986677487 22393880 68 17821441374233893867 23366157 5 16986013872611933241 23557571 272 17095524062280379668 23559900 14 16588292879173622824 23598288 3 17845387574041068793 4463277 69 18130782322805737262 46194498 28 17532103863166504374 5161694 15 17821723948800950412 5281201 14 17604150418969884204 573450 72 16702584908850694739 5924683 9 15841262684402886535 59682541 52 18265593473283092407 633830 44 17313648447605617669 77492 1 17988655137167196264 7970288 3 18265063435923600890 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.43 11.06 2.45 1.93 0.25 0.3 0.22 6.57 3.27 3.94 0.54 -3.74 0.27 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 890.587 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 14 25 9 58 52 37 30 31 32 54 8 46 43 23 57 2 22 20 48 18 39 44 42 11 53 34 10 33 56 24 35 15 17 16 12 28 41 40 45 21 47 27 5 29 49 13 4 26 19 38 55 6 50 7 51 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.08 12 0.28 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.29 18 -0.29 19 0.28 2 -0.53 20 -0.3 21 -0.3 22 0.15 23 0.15 24 0.15 27 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 38 0.15 39 0.15 40 0.15 41 0.15 5 -0.14 6 -0.15 7 -0.14 8 -0.15 9 0.08 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 20 hydrophobe 1 21 hydrophobe 6 3 5 6 9 10 13 rings 6 4 7 8 11 15 16 rings 21 0 0 0 0 0 0 0 1 3