[
  {
    "molid": "mol9772",
    "smiles": "ON=C1CCCC(=NO)C1=NO",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[O-]N=C1CCCC(=N[O-])C1=N[O-]",
        "std_free_energy": 17.68988037109375,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]N=C1CCCC(=NO)C1=N[O-]",
        "std_free_energy": 4.935171127319336,
        "relative_population": 0.5128972524934452
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]N=C1CCCC(=N[O-])C1=NO",
        "std_free_energy": 4.986771583557129,
        "relative_population": 0.48710274750655475
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]N=C1CCCC(=NO)C1=NO",
        "std_free_energy": -4.353931427001953,
        "relative_population": 0.2753932091906858
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]N=C1C(=NO)CCCC1=NO",
        "std_free_energy": -5.321357250213623,
        "relative_population": 0.7246043278714468
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1199999,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]