[
  {
    "molid": "mol11914",
    "smiles": "O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]",
        "std_free_energy": -2.9756641387939453,
        "relative_population": 1.0
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O",
        "std_free_energy": -8.50829792022705,
        "relative_population": 0.9614451177031073
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O",
        "std_free_energy": -13.385872840881348,
        "relative_population": 0.9998292738708212
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.04,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.2600002288818,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]