[
  {
    "molid": "mol30760",
    "smiles": "Nc1cccc2c(O)cc(S(=O)(=O)O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2c(O)cc(S(=O)(=O)[O-])cc12",
        "std_free_energy": -0.8706244230270386,
        "relative_population": 0.06155054315415159
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc2c(O)cc(S(=O)(=O)O)cc12",
        "std_free_energy": -3.594994306564331,
        "relative_population": 0.9384490452467097
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2c(O)cc(S(=O)(=O)[O-])cc12",
        "std_free_energy": -7.478110313415527,
        "relative_population": 0.9987620284289241
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cccc2c([O-])cc(S(=O)(=O)[O-])cc12",
        "std_free_energy": -1.1949716806411743,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]