[
  {
    "molid": "mol9612",
    "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O",
        "std_free_energy": 1.8960528373718262,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]",
        "std_free_energy": -8.055015563964844,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]",
        "std_free_energy": -7.50063419342041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.227,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.86,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5435,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]