[
  {
    "molid": "mol11988",
    "smiles": "O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1NCCO",
        "std_free_energy": -6.469512939453125,
        "relative_population": 0.8588180960812793
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)O)cc1NCCO",
        "std_free_energy": -4.367941856384277,
        "relative_population": 0.10500269894556484
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1NCCO",
        "std_free_energy": -12.003055572509766,
        "relative_population": 0.9086885170092215
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(N(CCO)CCO)c(C(=O)[O-])cc1NCCO",
        "std_free_energy": -9.099527359008789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]