[
  {
    "molid": "mol9647",
    "smiles": "O=C(O)c1ccncc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cc[nH+]cc1O",
        "std_free_energy": -7.1999430656433105,
        "relative_population": 0.9558759073174928
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cc[nH+]cc1O",
        "std_free_energy": 3.908702850341797,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccncc1O",
        "std_free_energy": -11.56048583984375,
        "relative_population": 0.9984795898367871
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccncc1[O-]",
        "std_free_energy": -2.6891627311706543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]