[
  {
    "molid": "mol11842",
    "smiles": "O=C(O)c1cc(N=Nc2ccccc2)ccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1cc(N=Nc2ccccc2)ccc1O",
        "std_free_energy": -2.67280912399292,
        "relative_population": 0.9847612285538752
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(N=Nc2ccccc2)ccc1O",
        "std_free_energy": -11.69060230255127,
        "relative_population": 0.9997717589368132
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(N=Nc2ccccc2)ccc1[O-]",
        "std_free_energy": -1.6598273515701294,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.64,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]