[
  {
    "molid": "mol9035",
    "smiles": "NC(C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C(C(=O)[O-])C(=O)O",
        "std_free_energy": -6.869318962097168,
        "relative_population": 0.9990826354047976
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]C(C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.813177108764648,
        "relative_population": 0.99722983411987
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.226483345031738,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.82999992370606,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]