[
  {
    "molid": "mol6065",
    "smiles": "NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1",
        "std_free_energy": -7.990666389465332,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1",
        "std_free_energy": 5.355018615722656,
        "relative_population": 0.9787455661543096
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]