[
  {
    "molid": "mol37435",
    "smiles": "CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]",
        "std_free_energy": -9.02219295501709,
        "relative_population": 0.9737707651310982
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]",
        "std_free_energy": -5.858943462371826,
        "relative_population": 0.9758747989082169
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]