[
  {
    "molid": "mol11413",
    "smiles": "O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1",
        "std_free_energy": -1.041164755821228,
        "relative_population": 0.09177350498171015
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C1(C(=O)O)CCCC1",
        "std_free_energy": -2.6115777492523193,
        "relative_population": 0.44130517046314927
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1",
        "std_free_energy": -2.668001890182495,
        "relative_population": 0.4669213245551406
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])C1(C(=O)[O-])CCCC1",
        "std_free_energy": -6.772978782653809,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1",
        "std_free_energy": -7.906100273132324,
        "relative_population": 0.12660652035007633
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCC1",
        "std_free_energy": -9.397125244140625,
        "relative_population": 0.5623413123766114
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCC1",
        "std_free_energy": -8.702035903930664,
        "relative_population": 0.2806251078275783
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCC1",
        "std_free_energy": -14.96054744720459,
        "relative_population": 0.9878939608691302
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.61000001430511,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.69,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]