[
  {
    "molid": "mol6049",
    "smiles": "Nc1ccc(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.573689937591553,
        "relative_population": 0.9999404652245949
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)c([N+](=O)[O-])c1",
        "std_free_energy": 2.374131202697754,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.968902826309204,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8099999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.80999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]