[
  {
    "molid": "mol11588",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.488896369934082,
        "relative_population": 0.14121472770100776
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -4.29413366317749,
        "relative_population": 0.8587852722989923
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 5.964131832122803,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -12.825847625732422,
        "relative_population": 0.9394433799834391
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -10.084138870239258,
        "relative_population": 0.06055662001656097
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -11.242677688598633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]