[
  {
    "molid": "mol12253",
    "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O",
        "std_free_energy": -6.200889587402344,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1=O",
        "std_free_energy": 2.7350869178771973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]