[
  {
    "molid": "mol30757",
    "smiles": "Nc1ccc(S(=O)(=O)O)c2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)O)c2c(O)cccc12",
        "std_free_energy": -3.6947996616363525,
        "relative_population": 0.9128622157928681
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)[O-])c2c(O)cccc12",
        "std_free_energy": -1.3457045555114746,
        "relative_population": 0.08713771946217111
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[O-])c2c(O)cccc12",
        "std_free_energy": -9.970585823059082,
        "relative_population": 0.9998892654562901
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)[O-])c2c([O-])cccc12",
        "std_free_energy": -0.8567805290222168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]