[
  {
    "molid": "mol4507",
    "smiles": "Cc1nc2cc([N+](=O)[O-])ccc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cc([N+](=O)[O-])ccc2n1C",
        "std_free_energy": -6.013397216796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cc([N+](=O)[O-])ccc2n1C",
        "std_free_energy": -3.1822872161865234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]