[
  {
    "molid": "mol11635",
    "smiles": "Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1c(Br)cc(N=Nc2ccccn2)c(O)c1Br",
        "std_free_energy": -6.52707576751709,
        "relative_population": 0.5827640713516486
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1c(N=Nc2ccccn2)cc(Br)c(O)c1Br",
        "std_free_energy": -6.19286584854126,
        "relative_population": 0.4172028294539342
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1c(Br)cc(N=Nc2ccccn2)c([O-])c1Br",
        "std_free_energy": 1.9866175651550293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]