[
  {
    "molid": "mol30754",
    "smiles": "Nc1cccc2c(O)ccc(S(=O)(=O)O)c12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cccc2c(O)ccc(S(=O)(=O)O)c12",
        "std_free_energy": -3.619965076446533,
        "relative_population": 0.9973123489146697
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1cccc2c(O)ccc(S(=O)(=O)[O-])c12",
        "std_free_energy": -6.627823352813721,
        "relative_population": 0.9912610771982038
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cccc2c([O-])ccc(S(=O)(=O)[O-])c12",
        "std_free_energy": -2.631711959838867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]