[
  {
    "molid": "mol11389",
    "smiles": "NC(CCC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCC(=O)[O-])c1ccccc1",
        "std_free_energy": -10.414275169372559,
        "relative_population": 0.9998816671145226
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCC(=O)O)c1ccccc1",
        "std_free_energy": -5.155113697052002,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCC(=O)[O-])c1ccccc1",
        "std_free_energy": -4.35543155670166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]