[
  {
    "molid": "mol8494",
    "smiles": "CCC(ON)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](ON)C(=O)O",
        "std_free_energy": -2.770771026611328,
        "relative_population": 0.18339472901160786
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@H](O[NH3+])C(=O)[O-]",
        "std_free_energy": -4.264286041259766,
        "relative_population": 0.8166052709883922
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](O[NH3+])C(=O)O",
        "std_free_energy": 3.3033175468444824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H](ON)C(=O)[O-]",
        "std_free_energy": -9.093282699584961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]