[
  {
    "molid": "mol7478",
    "smiles": "Cc1nccc(OC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nccc(OC(C)C)n1",
        "std_free_energy": -6.444549560546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(OC(C)C)cc[nH+]1",
        "std_free_energy": -0.43605175614356995,
        "relative_population": 0.5682777241196991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nccc(OC(C)C)[nH+]1",
        "std_free_energy": -0.16122400760650635,
        "relative_population": 0.4317222758803008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]