[
  {
    "molid": "mol9632",
    "smiles": "O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -1.2298758029937744,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -7.862044811248779,
        "relative_population": 0.9273053920604453
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.316029071807861,
        "relative_population": 0.07269460793955475
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": 3.2167253494262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.86,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.845,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]