[
  {
    "molid": "mol11815",
    "smiles": "O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc([O-])c([O-])cc2Br)cc1",
        "std_free_energy": 5.721342086791992,
        "relative_population": 1.0
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1",
        "std_free_energy": -8.566431045532227,
        "relative_population": 0.9984018058162776
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc([O-])c(O)cc2Br)cc1",
        "std_free_energy": -3.9527227878570557,
        "relative_population": 0.4724277284988018
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc(O)c([O-])cc2Br)cc1",
        "std_free_energy": -4.063080310821533,
        "relative_population": 0.5275492904737865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]