125094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 5 18 6 19 7 20 9 21 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 8 1 1 6 2 9 5 10 2 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 0.9287 -0.8244 2.0543 -2.9732 0.7033 -0.5979 1.9333 0.6164 -1.8405 -0.4944 1.8639 2.8564 0.4454 1.5486 -0.1699 -2.0427 -1.7544 0.264 -1.1184 2.1016 -3.7461 1.1477 -1.0601 -1.426 -0.389 0.4713 -0.3593 -0.4112 1.5514 0.4752 -1.1183 -0.8993 0.1785 1.1265 2.1285 2.2833 1.2177 0.9737 1.85 -0.4192 -0.9834 0.1637 -1.1849 1.1621 -0.6507 -0.4215 0.0573 -0.062 0.3398 1.1422 -0.3823 -0.8463 1.3169 0.3136 2.136 1.1808 0.9323 0.3944 -1.3517 -1.2809 1.831 -1.5154 -0.6284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E8A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.9451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 17481760408227775032 21040471 1 17968649553227593969 23552449 11 18059561512254750074 24536 1 17751631289473958813 29004967 10 17988631978613566418 5084963 1 18260822705209804973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 2.97 1.4 1.06 1.65 0.24 -0.03 -0.93 0.42 -0.62 -0.17 -0.11 0.14 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.929 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 102.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 8 19 9 6 13 5 7 20 16 10 4 11 3 2 12 15 14 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 -0.68 18 0.4 19 0.4 2 -0.68 20 0.4 21 0.4 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 9 2 2 0 0 0 0 0 1 1