[
  {
    "molid": "mol1344",
    "smiles": "O=C(O)c1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ncccn1",
        "std_free_energy": -5.060213088989258,
        "relative_population": 0.9997635393621596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1nccc[nH+]1",
        "std_free_energy": 13.1216402053833,
        "relative_population": 0.9961865930021238
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ncccn1",
        "std_free_energy": -14.149842262268066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8499999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -1.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]