[
  {
    "molid": "mol6493",
    "smiles": "COCc1ccc(O)nc1COC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1ccc(O)nc1COC",
        "std_free_energy": -7.500478744506836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1ccc(O)[nH+]c1COC",
        "std_free_energy": 5.125759124755859,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCc1ccc([O-])nc1COC",
        "std_free_energy": 0.8946482539176941,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.6000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.550000011920929,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]