[
  {
    "molid": "mol5295",
    "smiles": "Nc1cc(C(=O)O)c2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)[O-])c2ccccc2c1",
        "std_free_energy": -4.555184364318848,
        "relative_population": 0.5062573265387413
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)O)c2ccccc2c1",
        "std_free_energy": -4.530153751373291,
        "relative_population": 0.4937426734612587
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C(=O)O)c2ccccc2c1",
        "std_free_energy": 2.6477227210998535,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])c2ccccc2c1",
        "std_free_energy": -9.225912094116211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]