[
  {
    "molid": "mol1712",
    "smiles": "Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1",
        "std_free_energy": -6.766906261444092,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc([N+](=O)[O-])cc(C(F)(F)F)c1",
        "std_free_energy": 5.123941898345947,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]