[
  {
    "molid": "mol12178",
    "smiles": "Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12",
        "std_free_energy": -0.3936848044395447,
        "relative_population": 0.9585189970009034
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)[O-])c2ccccc12",
        "std_free_energy": -6.657655715942383,
        "relative_population": 0.11831153981288312
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Nc1c(N=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)O)c2ccccc12",
        "std_free_energy": -8.625029563903809,
        "relative_population": 0.8461487412324858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]