[
  {
    "molid": "mol5480",
    "smiles": "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]",
        "std_free_energy": -8.228109359741211,
        "relative_population": 0.990622622218277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O",
        "std_free_energy": -1.4600837230682373,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]",
        "std_free_energy": -6.137698650360107,
        "relative_population": 0.06002827118549507
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]",
        "std_free_energy": -8.886869430541992,
        "relative_population": 0.9382218340079447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]