[
  {
    "molid": "mol9201",
    "smiles": "O=C(O)CN(CC(=O)O)[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)[N+](=O)[O-]",
        "std_free_energy": -0.8680394887924194,
        "relative_population": 0.920246854513156
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)[N+](=O)[O-]",
        "std_free_energy": 1.5776662826538086,
        "relative_population": 0.07975314548684388
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -12.363882064819336,
        "relative_population": 0.9838672342295768
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -13.872285842895508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.21000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]