[
  {
    "molid": "mol10088",
    "smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1O",
        "std_free_energy": -0.9378538727760315,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc([N+](=O)[O-])cc1O",
        "std_free_energy": -12.222838401794434,
        "relative_population": 0.9999540097009424
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]",
        "std_free_energy": -3.1817941665649414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.23000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.30999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3199996948242,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]