[
  {
    "molid": "mol8455",
    "smiles": "Nc1ccc(O)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(O)cc1C(=O)[O-]",
        "std_free_energy": -6.119981288909912,
        "relative_population": 0.8890853263827302
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(O)cc1C(=O)O",
        "std_free_energy": -4.038547992706299,
        "relative_population": 0.11091453112882912
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)cc1C(=O)O",
        "std_free_energy": 3.7180473804473877,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(O)cc1C(=O)[O-]",
        "std_free_energy": -8.659480094909668,
        "relative_population": 0.9997430293885885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]