[
  {
    "molid": "mol29405",
    "smiles": "COCCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.391938209533691,
        "relative_population": 0.9552654572393773
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.883649826049805,
        "relative_population": 0.9900971125351146
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COCCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -8.549270629882812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]