[
  {
    "molid": "mol10934",
    "smiles": "O=C(O)c1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cnc2ccccc2n1",
        "std_free_energy": -5.462444305419922,
        "relative_population": 0.9997292330311306
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cnc2ccccc2n1",
        "std_free_energy": -13.024250030517578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.875,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]