[
  {
    "molid": "mol2457",
    "smiles": "CNc1nccc(O)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNc1nccc(O)n1",
        "std_free_energy": -7.24799919128418,
        "relative_population": 0.971510511676948
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nccc(O)n1",
        "std_free_energy": -0.34773963689804077,
        "relative_population": 0.4498515910055285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(O)cc[nH+]1",
        "std_free_energy": -0.06997328251600266,
        "relative_population": 0.34075078564942246
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nccc(O)[nH+]1",
        "std_free_energy": 0.41746219992637634,
        "relative_population": 0.20928896271472724
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nccc([O-])n1",
        "std_free_energy": -0.09235337376594543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]