[
  {
    "molid": "mol23402",
    "smiles": "Cc1ccc(NCC(C)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC[C@@H](C)C(=O)O)cc1",
        "std_free_energy": -3.9703800678253174,
        "relative_population": 0.2980907873236992
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc([NH2+]C[C@@H](C)C(=O)[O-])cc1",
        "std_free_energy": -4.826786041259766,
        "relative_population": 0.7019092126763008
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(NC[C@@H](C)C(=O)[O-])cc1",
        "std_free_energy": -7.572291851043701,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]