[
  {
    "molid": "mol20878",
    "smiles": "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "std_free_energy": -6.847783088684082,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C(=O)[N-]c1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "std_free_energy": 6.297484397888184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]