[
  {
    "molid": "mol12234",
    "smiles": "O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1",
    "microspecies": [
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -11.596199035644531,
        "relative_population": 0.9843240568308519
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -8.258711814880371,
        "relative_population": 0.12330125070443222
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1",
        "std_free_energy": -9.25056266784668,
        "relative_population": 0.3324473184109215
      },
      {
        "id": "-2_15",
        "charge": -2,
        "smiles": "O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -9.711570739746094,
        "relative_population": 0.5271522881258324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]