[
  {
    "molid": "mol8450",
    "smiles": "Nc1ccc(Br)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(Br)cc1C(=O)[O-]",
        "std_free_energy": -3.4013071060180664,
        "relative_population": 0.2624147568744103
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(Br)cc1C(=O)O",
        "std_free_energy": -4.434762477874756,
        "relative_population": 0.7375852431255897
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Br)cc1C(=O)O",
        "std_free_energy": 6.15620231628418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(Br)cc1C(=O)[O-]",
        "std_free_energy": -10.011396408081055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]