[
  {
    "molid": "mol14506",
    "smiles": "C[n+]1c2ccccc2nc2c(O)cccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c2ccccc2nc2c([O-])cccc21",
        "std_free_energy": -3.7795543670654297,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1c2ccccc2nc2c(O)cccc21",
        "std_free_energy": -0.2387692928314209,
        "relative_population": 0.9999282325105721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]