[
  {
    "molid": "mol31241",
    "smiles": "CN(C)CC1=C(O)C(=O)c2ccccc2C1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CC1=C([O-])C(=O)c2ccccc2C1=O",
        "std_free_energy": -9.124638557434082,
        "relative_population": 0.9993304566942252
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CC1=C(O)C(=O)c2ccccc2C1=O",
        "std_free_energy": -1.6486541032791138,
        "relative_population": 0.9934621359669026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]