[
  {
    "molid": "mol8592",
    "smiles": "N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N#CCC[NH+](CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -9.608759880065918,
        "relative_population": 0.9961156204533533
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.008720397949219,
        "relative_population": 0.9989495048146008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]