[
  {
    "molid": "mol10994",
    "smiles": "Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O",
        "std_free_energy": -0.5300454497337341,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O",
        "std_free_energy": -11.32391357421875,
        "relative_population": 0.9890559542376248
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1[O-]",
        "std_free_energy": -3.9798619747161865,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.77999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.53999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]