[
  {
    "molid": "mol8569",
    "smiles": "CC(C#N)CNC(CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](C#N)C[NH2+][C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.62762451171875,
        "relative_population": 0.9921972126220259
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](C#N)CN[C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -8.86829662322998,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]