[
  {
    "molid": "mol20928",
    "smiles": "O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
        "std_free_energy": -3.915642499923706,
        "relative_population": 0.9637231401236981
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1",
        "std_free_energy": -10.052571296691895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]