[
  {
    "molid": "mol12129",
    "smiles": "Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c12",
        "std_free_energy": -3.5173721313476562,
        "relative_population": 1.0
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12",
        "std_free_energy": -11.011268615722656,
        "relative_population": 0.9980743726628781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.72,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]