[
  {
    "molid": "mol9003",
    "smiles": "O=C(O)c1c[nH]nn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1c[nH]nn1",
        "std_free_energy": -2.8134095668792725,
        "relative_population": 0.9989298147751872
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1c[nH]nn1",
        "std_free_energy": -10.291085243225098,
        "relative_population": 0.9884717526218825
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1c[n-]nn1",
        "std_free_energy": -3.5244698524475098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]