[
  {
    "molid": "mol10709",
    "smiles": "O=C(O)CCN(CCO)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](CCO)CCC(=O)O",
        "std_free_energy": -7.935739994049072,
        "relative_population": 0.9988783398769251
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CC[NH+](CCO)CCC(=O)O",
        "std_free_energy": 0.4275816082954407,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH+](CCO)CCC(=O)[O-]",
        "std_free_energy": -13.70543098449707,
        "relative_population": 0.9991895497126281
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCN(CCO)CCC(=O)[O-]",
        "std_free_energy": -6.006575584411621,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9300000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]