[
  {
    "molid": "mol30961",
    "smiles": "Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": 6.255661964416504,
        "relative_population": 1.0
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -7.823643684387207,
        "relative_population": 0.9912644930605755
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -3.54990291595459,
        "relative_population": 0.4308577753110073
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1",
        "std_free_energy": -3.828209400177002,
        "relative_population": 0.5691161436506088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.05,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]