[
  {
    "molid": "mol16182",
    "smiles": "O=C(c1ccc(Br)cc1)C1CN=C2C=CC=CN2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc(Br)cc1)[C@H]1CN=C2C=CC=CN2C1",
        "std_free_energy": -2.3369128704071045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1ccc(Br)cc1)[C@H]1C[NH+]=C2C=CC=CN2C1",
        "std_free_energy": -7.907437324523926,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]