[
  {
    "molid": "mol6444",
    "smiles": "O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]",
        "std_free_energy": -4.279446125030518,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c([N+](=O)[O-])c[n-]cc1[N+](=O)[O-]",
        "std_free_energy": -6.160346508026123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]