[
  {
    "molid": "mol6420",
    "smiles": "O=C(O)c1cncc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1c[nH+]cc(C(=O)O)c1",
        "std_free_energy": 0.20098431408405304,
        "relative_population": 0.1155917319065755
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cncc(C(=O)O)c1",
        "std_free_energy": -1.8338700532913208,
        "relative_population": 0.8844082680934245
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1c[nH+]cc(C(=O)O)c1",
        "std_free_energy": 13.029292106628418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cncc(C(=O)O)c1",
        "std_free_energy": -11.402724266052246,
        "relative_population": 0.5246789025011147
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c[nH+]cc(C(=O)[O-])c1",
        "std_free_energy": -11.30392837524414,
        "relative_population": 0.47532109749888535
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cncc(C(=O)[O-])c1",
        "std_free_energy": -16.208114624023438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]