[
  {
    "molid": "mol9147",
    "smiles": "O=c1cc(O)[nH]c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cc(O)[nH]c(=O)[nH]1",
        "std_free_energy": -3.427496910095215,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cc(O)[n-]c(=O)[nH]1",
        "std_free_energy": -4.849171161651611,
        "relative_population": 0.223223987628689
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cc(O)[nH]c(=O)[n-]1",
        "std_free_energy": -3.884873628616333,
        "relative_population": 0.08510435106765758
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1cc([O-])[nH]c(=O)[nH]1",
        "std_free_energy": -5.980106830596924,
        "relative_population": 0.6916716613036535
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cc([O-])[nH]c(=O)[n-]1",
        "std_free_energy": 5.851208686828613,
        "relative_population": 0.09114879845103273
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1cc(O)[n-]c(=O)[n-]1",
        "std_free_energy": 4.643948554992676,
        "relative_population": 0.30482975814851226
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1cc([O-])[n-]c(=O)[nH]1",
        "std_free_energy": 3.960092306137085,
        "relative_population": 0.6040214434004549
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]