[
  {
    "molid": "mol22707",
    "smiles": "NCCc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -11.27320384979248,
        "relative_population": 0.9999808999168907
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1ccc(C(=O)O)cc1",
        "std_free_energy": -5.124621391296387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]