[
  {
    "molid": "mol20931",
    "smiles": "O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
        "std_free_energy": -3.2125210762023926,
        "relative_population": 0.9725299366352919
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1",
        "std_free_energy": -10.222285270690918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]