[
  {
    "molid": "mol9631",
    "smiles": "O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]",
        "std_free_energy": -3.2552950382232666,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-]",
        "std_free_energy": -5.642520904541016,
        "relative_population": 0.6098516434760868
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]",
        "std_free_energy": -5.195832252502441,
        "relative_population": 0.3901483565239132
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]",
        "std_free_energy": 4.13956356048584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]