[
  {
    "molid": "mol11638",
    "smiles": "Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ccc(Br)cn2)c(O)c1",
        "std_free_energy": -3.9898667335510254,
        "relative_population": 0.6292294263257701
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1N=Nc1ccc(Br)cn1",
        "std_free_energy": -3.4608511924743652,
        "relative_population": 0.37073235859136294
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2ccc(Br)cn2)c([O-])c1",
        "std_free_energy": 6.214290618896484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]