638066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 3 5 7 8 4 6 9 10 4 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 11 4 12 2 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.9539 -1.9538 0.5095 -0.5096 2.4835 -2.4834 2.5381 2.0861 -2.5382 -2.086 0.2997 -0.2998 3.5422 1.9411 2.3912 -2.3913 -3.542 -1.9409 -0.4708 -0.4707 -0.4767 -0.4767 0.9474 0.9474 -1.0149 -1.0063 -1.015 -1.0061 -0.4648 -0.4651 0.9281 1.4982 1.5023 1.5022 0.9282 1.4983 0.031 -0.0308 0.4359 -0.436 -0.1138 0.1138 0.7816 -0.9168 -0.7813 0.917 1.5026 -1.5027 -0.3919 -0.8898 0.826 -0.8262 0.392 0.8896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BC7200000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.3147 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 10857977 72 15430043170739934221 14390081 3 18413386561675882864 16714656 1 17917992797598917485 20096714 4 18409727374214892778 21040471 1 18201712972679676298 29004967 10 14201399365274289223 5460574 1 9151177557988159503 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 4.03 1.07 0.68 0 0.21 0 1.31 0 0 0 0 -0.03 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 212.505 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 81.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 8 6 7 2 1 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 0.14 11 0.15 12 0.15 2 0.14 3 -0.29 4 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 5 hydrophobe 1 6 hydrophobe 6 0 0 0 1 1 0 0 1 1