[
  {
    "molid": "mol29404",
    "smiles": "O=C(O)CN(CCCO)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCCO)CC(=O)O",
        "std_free_energy": -5.462533473968506,
        "relative_population": 0.9837250242095564
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CN(CCCO)CC(O)=[OH+]",
        "std_free_energy": 7.049386978149414,
        "relative_population": 0.06705148806345056
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CCCO)CC(=O)O",
        "std_free_energy": 4.540550708770752,
        "relative_population": 0.8241042774451199
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)CN(CCC[OH2+])CC(=O)O",
        "std_free_energy": 6.564929962158203,
        "relative_population": 0.10884423449142955
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCCO)CC(=O)[O-]",
        "std_free_energy": -14.189657211303711,
        "relative_population": 0.9955889663230069
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCCO)CC(=O)[O-]",
        "std_free_energy": -7.086440086364746,
        "relative_population": 0.9999997939974655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]