[
  {
    "molid": "mol5430",
    "smiles": "N[C@@H](Cc1ccc(Cl)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]",
        "std_free_energy": -11.916114807128906,
        "relative_population": 0.9999751212769168
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)O",
        "std_free_energy": -2.1628642082214355,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]",
        "std_free_energy": -6.122655868530273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]