[
  {
    "molid": "mol9646",
    "smiles": "O=C(O)c1ccc(O)nc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(O)nc1",
        "std_free_energy": -5.364959239959717,
        "relative_population": 0.999997334176277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(O)[nH+]c1",
        "std_free_energy": 12.423321723937988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(O)nc1",
        "std_free_energy": -10.531761169433594,
        "relative_population": 0.9992445608927256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]