[
  {
    "molid": "mol22658",
    "smiles": "O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -13.886017799377441,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)O)c1",
        "std_free_energy": -5.886558532714844,
        "relative_population": 0.0914678886882765
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1",
        "std_free_energy": -8.153946876525879,
        "relative_population": 0.883045131809629
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)O)c1",
        "std_free_energy": -13.6610689163208,
        "relative_population": 0.7791320292283102
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.801311492919922,
        "relative_population": 0.12131895796503672
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.603538513183594,
        "relative_population": 0.09954901280665314
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]