[
  {
    "molid": "mol3846",
    "smiles": "CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C(=O)c1ccccc1)c1cc[n+](O)cc1",
        "std_free_energy": 5.100215911865234,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C(=[OH+])c1ccccc1)c1cc[n+](O)cc1",
        "std_free_energy": 21.284835815429688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]