[
  {
    "molid": "mol6689",
    "smiles": "Cc1nccn1-c1ccccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nccn1-c1ccccc1[N+](=O)[O-]",
        "std_free_energy": -5.280404090881348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]ccn1-c1ccccc1[N+](=O)[O-]",
        "std_free_energy": -4.279363632202148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]