[
  {
    "molid": "mol4410",
    "smiles": "Oc1cc(O)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cc(O)c2ccccc2n1",
        "std_free_energy": -5.278109550476074,
        "relative_population": 0.9999978061774402
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(O)c2ccccc2[nH+]1",
        "std_free_energy": 7.81412410736084,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(O)c2ccccc2n1",
        "std_free_energy": -5.297972679138184,
        "relative_population": 0.22684233778050358
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc(O)nc2ccccc12",
        "std_free_energy": -6.524200439453125,
        "relative_population": 0.7731576622194964
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8600001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.75999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.759999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]