5460495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 6 7 4 6 13 5 9 10 7 11 12 8 14 15 16 17 2 2 1 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 -2.0966 2.2957 -0.4326 0.4946 1.474 -1.6561 2.3388 -2.4178 -0.0652 1.0284 2.1429 0.9373 -0.1623 3.0495 -3.4527 -1.9515 -2.4188 -1.0258 1.207 0.2034 -0.8718 -1.0443 0.0346 0.171 1.3259 -1.8009 -0.6416 -1.8867 -1.2544 1.1331 0.071 1.1153 1.9446 1.8675 0.4644 -0.0927 -0.6049 -0.8353 0.3155 0.0287 0.5617 0.1626 -0.9868 -1.7636 0.1105 1.2474 -0.9127 1.4004 0.4456 0.9341 -0.7877 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053520F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.9082 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 10857977 72 18263640826209669451 12932741 1 18270128911239348247 14390081 3 18131346393154954121 19973954 147 18341054016769301433 20096714 4 18201430402728716462 20651381 22 17896037813797830238 21040471 1 17988634220771189206 24536 1 17987799592466241507 29004967 10 13406797713786278342 5084963 1 17632573863978958478 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 3.87 1.33 0.8 0.36 0.14 0.05 1.15 -0.7 0.04 -0.02 -0.08 -0.1 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 270.364 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 9 5 12 2 11 6 4 14 10 7 13 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 13 0.37 14 0.06 2 -0.57 3 -0.73 4 0.3 5 0.06 6 0.57 7 0.45 8 0.06 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 1 acceptor 1 2 acceptor 1 3 donor 8 0 0 0 0 0 0 0 1 4