[
  {
    "molid": "mol20127",
    "smiles": "C#CC(N)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C#C[C@@H]([NH3+])CCC(=O)[O-]",
        "std_free_energy": -9.58859634399414,
        "relative_population": 0.9992036548712075
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C#C[C@@H](N)CCC(=O)[O-]",
        "std_free_energy": -6.424760818481445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]