902491 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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 6 4 8 6 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 17 23 17 24 25 1 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 2.3241 -0.3566 1.944 0.7617 0.8923 -0.2951 -1.5988 2.0369 0.97 3.2724 -2.2265 -2.227 2.2133 3.3674 -3.483 -3.4835 -4.1115 0.0722 4.1886 -1.75 -1.7509 4.3508 -3.972 -3.9731 -5.0898 3.5613 -2.2278 -2.3099 -2.9032 -0.1837 -0.8832 -0.2544 -0.9703 1.2212 -0.3254 0.0489 0.0474 1.8452 1.0696 0.6546 0.653 0.9565 1.8347 -0.9125 -0.1801 -0.1829 1.5327 0.8911 0.8883 1.4282 -0.0008 -0.0008 -0.0002 -0.0004 -0.0001 -0.0004 0 -0.0001 0.0004 0.0002 -1.2079 1.2081 0.0009 0.0007 -1.2079 1.2081 0 0.0002 0.0001 -2.1583 2.1584 0.0006 -2.1483 2.1486 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DC55B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.8324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17908712726319055932 10608611 8 18260546684868057477 10967382 1 18410856525570260004 10980938 120 18410855425773717670 11471102 20 18410009897084489508 11640471 11 17632027342576118769 11725454 13 16953336258359049349 12236239 1 17703786977673938829 12654215 9 18261387793967178068 13134695 92 18191578658079135038 13140716 1 18265050404728028304 13583140 156 17169247420734688936 14790565 3 18337969934552963348 15219456 202 18113903710975135211 15309172 13 18408324410310212281 15342168 16 18263934400489671717 15775835 57 18273495671831179773 16945 1 18410855425974333638 1741750 31 18052820535752178952 1813 80 17554903069924342038 18186145 218 18342744026291775876 18219364 16 18335424598929144321 19049666 15 17606396549700869693 20510252 161 17692251158993614346 20645476 183 17989197136749916623 21041028 32 17905612103222597160 21524375 3 18263360446439309930 21639500 275 18410565176410930061 22094290 62 18410855503463236008 2255824 54 18341613698299992398 22854114 111 18411421695969084337 22892500 29 18335695005748753221 2334 1 18050286174239682740 23558518 356 17829326135926487826 23598291 2 17844806988851507983 238 59 17902468745613429477 25 1 18409167701374272430 2748010 2 18193847161252684326 3060560 45 18341328916399086638 350125 39 18121226638551548786 474 4 18413106186342785809 6333272 397 18339363066886151795 633830 44 18130240314522345069 7364860 26 18339924805463779094 74978 22 18340488988341787692 77492 1 17703784765697326535 81228 2 17398672788344110858 8272917 22 18269561542160010135 84936 182 18130498729767149657 9981440 41 16982341559783724984 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.78 6.47 2.89 0.96 3.34 0.25 0 3.28 0 -2.94 0 1.01 0.16 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 745.053 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.31 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.31 6 0.31 8 0.31 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 acceptor 6 2 3 4 5 6 8 rings 6 5 8 9 10 13 14 rings 6 7 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 1