[
  {
    "molid": "mol21015",
    "smiles": "NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]",
        "std_free_energy": -5.19798469543457,
        "relative_population": 0.8144612815925066
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
        "std_free_energy": -3.718721389770508,
        "relative_population": 0.1855387184074934
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
        "std_free_energy": -7.513230323791504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]