[
  {
    "molid": "mol5355",
    "smiles": "N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.567930221557617,
        "relative_population": 0.999974070175079
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O",
        "std_free_energy": -1.699596881866455,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]",
        "std_free_energy": -6.007749557495117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]