[
  {
    "molid": "mol11166",
    "smiles": "Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ncc(Br)s2)c(O)c1",
        "std_free_energy": -3.7722208499908447,
        "relative_population": 0.5924073899835759
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1N=Nc1ncc(Br)s1",
        "std_free_energy": -3.3982272148132324,
        "relative_population": 0.40756520077742536
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2ncc(Br)s2)c([O-])c1",
        "std_free_energy": 5.667857646942139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]