[
  {
    "molid": "mol8501",
    "smiles": "N#CCCN[C@@H](CC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCC[NH2+][C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -10.434334754943848,
        "relative_population": 0.9988521247989527
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCN[C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -11.098610877990723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]