[
  {
    "molid": "mol21693",
    "smiles": "Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1",
        "std_free_energy": -6.933359146118164,
        "relative_population": 0.9999997925878299
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(O)nc2c(-c3ccc(Br)cc3)cnn12",
        "std_free_energy": -3.0180766582489014,
        "relative_population": 0.4140956772701264
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1",
        "std_free_energy": -3.365100622177124,
        "relative_population": 0.5858835300080038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]