[
  {
    "molid": "mol8526",
    "smiles": "NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.83813190460205,
        "relative_population": 0.981627247712176
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.547082901000977,
        "relative_population": 0.16062446811139078
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.182287216186523,
        "relative_population": 0.8240848183153549
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]