[
  {
    "molid": "mol11282",
    "smiles": "O=C(O)c1nccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1nccc2ccccc12",
        "std_free_energy": -5.365342140197754,
        "relative_population": 0.1537461100295598
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1[nH+]ccc2ccccc12",
        "std_free_energy": -7.070858955383301,
        "relative_population": 0.8462538899704402
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nccc2ccccc12",
        "std_free_energy": -10.846878051757812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9699998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.96999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]