25305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 5 9 5 10 9 10 6 13 7 8 14 15 16 17 18 11 12 19 20 21 22 23 24 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 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 0.4541 -1.4461 2.4844 -2.1496 -0.0964 0.7371 0.8828 1.3258 1.7383 -2.3597 2.1242 -3.6951 -0.1259 1.3602 -0.0968 1.495 1.2217 1.9251 1.4604 3.1493 2.0774 -4.0268 -3.6289 -4.427 -0.8159 0.6026 -0.5732 -1.4541 0.3522 1.5632 1.9006 2.3075 -1.1573 -0.3827 -2.3823 0.0395 0.1785 1.0792 2.0913 2.7957 2.0653 3.1758 -3.2101 -2.6645 -2.1744 0.9483 0.2035 -0.7513 -0.2851 -0.091 0.794 0.6922 0.3628 0.0064 -1.4511 0.9558 0.0202 0.1402 -0.7519 -0.3925 1.4465 -1.9944 -1.9007 -1.6054 2.0082 0.703 -0.4902 -0.4956 -1.8238 0.1159 -1.471 -0.2047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000062D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.3795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18195810893067024244 12932764 1 18057333983976442165 14128692 85 18335999574796093876 14648413 74 18188494687061668433 14817 1 16338098814593730392 15490181 7 17619632822541686528 16945 1 18343861130068523594 17990270 104 18410013260133871355 20201158 50 18410007715394434731 20511035 2 18047186638049732810 20645477 70 18339072792133907599 20653091 64 18261120693903278281 20711978 78 18342163492789815197 20711985 344 17832429691683607114 20871998 22 18269273465380994890 21040471 1 17690285232177056208 23552423 10 18115028627287039811 2748010 2 18196928864390365902 305870 269 18124306374736893408 528862 383 18265042712246383104 7364860 26 18343022232761418457 81228 2 17904773171713834010 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 4.19 2.53 1.02 4.14 0.24 0.2 -1.74 0.05 -2.11 0.23 -0.35 0.38 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 428.846 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 24 11 9 18 17 20 19 10 2 8 27 7 25 3 28 29 6 4 21 5 14 16 13 12 26 22 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 0.66 11 0.06 12 0.06 17 0.15 18 0.15 2 -0.43 3 -0.57 4 -0.57 5 0.7 6 -0.28 7 0.14 8 -0.3 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 1 4 acceptor 12 0 0 0 0 0 0 0 1 1