[
  {
    "molid": "mol12188",
    "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1",
        "std_free_energy": -0.03937789797782898,
        "relative_population": 0.9981023929166387
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1",
        "std_free_energy": -4.470259189605713,
        "relative_population": 0.3609471072592332
      },
      {
        "id": "-1_12",
        "charge": -1,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1",
        "std_free_energy": -4.9677348136901855,
        "relative_population": 0.5936008088055023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]