11610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 16 17 18 7 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1.2622 -0.0584 2.452 -1.2784 3.7695 -2.5736 -3.5734 1.2371 1.3799 -0.017 -0.1763 2.3514 2.4664 -1.178 -1.2953 3.8012 3.9157 4.6061 -2.7001 -4.4881 -3.4993 -0.405 0.3338 0.5531 -0.5924 -0.1802 0.1353 0.1555 -0.8962 -1.1924 0.8459 1.1141 1.3261 1.0624 -1.3487 -1.1352 -0.677 -0.9376 0.5237 0.6663 0.697 -0.3619 -0.048 0.1902 0.0191 0.1604 -0.1758 0.3713 -0.5172 -1.0281 0.7062 1.1602 -0.5727 -0.7517 0.9897 0.9485 -0.793 -1.1508 0.6009 -0.1256 1.3111 -0.3021 -1.4672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002D5A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.3426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17603304855910172892 12932764 1 13479407331454647018 14325111 11 18408324410199526978 14390081 3 18260264153176352617 20719005 15 18334013899819921139 21293036 1 18060416932506823111 3248919 1 17203342133950604002 5460574 1 11530480038654723739 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 6.74 0.76 0.69 0.79 0.01 0.01 -0.29 0.91 0.07 -0.01 -0.18 -0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 248.391 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 13 18 15 4 3 11 16 5 14 7 12 6 2 9 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 19 0.15 20 0.15 21 0.15 4 0.14 6 -0.29 7 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 hydrophobe 1 7 hydrophobe 5 1 2 3 4 6 hydrophobe 7 0 0 0 0 0 0 0 1 1