[
  {
    "molid": "mol8568",
    "smiles": "N#CCCNC(CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CCC[NH2+][C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.648746490478516,
        "relative_population": 0.9899604446699201
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCN[C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.161130905151367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]