[
  {
    "molid": "mol11054",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccco1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)Cc1ccco1",
        "std_free_energy": -2.699343204498291,
        "relative_population": 0.08863619268564239
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccco1",
        "std_free_energy": -5.029745101928711,
        "relative_population": 0.9113638073143576
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccco1",
        "std_free_energy": -13.431278228759766,
        "relative_population": 0.9611315232203329
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccco1",
        "std_free_energy": -9.75844955444336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]