[
  {
    "molid": "mol21854",
    "smiles": "Clc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1",
        "std_free_energy": -6.138750076293945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2[nH]c(Cc3ccc(Br)cc3)[nH+]c2c1",
        "std_free_energy": -4.177639961242676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]