[
  {
    "molid": "mol10229",
    "smiles": "O=C(O)C1CCC(=NO)C(=NO)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1CCC(=NO)C(=NO)C1",
        "std_free_energy": -4.836777687072754,
        "relative_population": 0.9755200867417044
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H]1CCC(=N[O-])C(=N[O-])C1",
        "std_free_energy": 15.18558406829834,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCC(=NO)C(=NO)C1",
        "std_free_energy": -10.234539031982422,
        "relative_population": 0.9997368693635368
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1CCC(=N[O-])C(=NO)C1",
        "std_free_energy": -1.718123197555542,
        "relative_population": 0.6109411454754423
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1CCC(=NO)C(=N[O-])C1",
        "std_free_energy": -1.266851544380188,
        "relative_population": 0.3890582115223633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.37,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]