9231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 2 3 5 4 6 7 11 7 12 8 13 9 14 15 10 16 10 17 18 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.481 -0.5624 -1.7579 -1.9651 0.6687 0.451 -2.6693 1.9514 1.8673 2.4972 -2.0908 -2.3575 0.4662 0.2209 -3.7437 2.7072 2.4932 3.5867 0.7448 -0.7132 1.1786 -1.0888 1.6089 -1.5885 0.0518 1.2221 -1.2996 -0.1161 2.2056 -2.0924 2.6786 -2.6534 0.1405 2.0065 -2.1915 -0.1393 0 0.0002 -0.0003 0 0.0003 0.0003 -0.0001 0.0002 -0.0002 -0.0004 -0.0004 0.0001 0.0007 0.0004 -0.0003 0.0005 -0.0006 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000240F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.3237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.18 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11712555358963329365 12524768 44 18125724491423207895 12897270 3 18410292527359936519 14325111 11 18410856594126401313 16945 1 18410856559724211591 18185500 45 18338516309646418082 19973954 147 18410858741493725449 20201158 50 18409726240238174510 21040471 1 18194683897996236032 23402655 69 18268412561410675421 23552423 10 18334015029179951255 241688 4 18121783820406076816 2748010 2 18410573993778328644 369184 2 18410572881508405883 5084963 1 18272934946354157330 528886 8 18411132532779218473 63268167 104 18411703153607624968 66348 1 18410575076199744874 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 3.5 1.81 0.62 0.24 0.02 0 -0.05 0 -0.36 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.035 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 5 1 2 3 4 7 rings 7 1 2 5 6 8 9 10 rings 10 0 0 0 0 0 0 0 1 1