[
  {
    "molid": "mol4117",
    "smiles": "O=C(O)c1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)c1cc(O)ncn1",
        "std_free_energy": -3.3907899856567383,
        "relative_population": 0.9920754593865931
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(O)ncn1",
        "std_free_energy": -10.984941482543945,
        "relative_population": 0.99568323365681
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc([O-])ncn1",
        "std_free_energy": -3.2943482398986816,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]