[
  {
    "molid": "mol5408",
    "smiles": "NC(=O)C(N)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)[C@@H](N)CCC(=O)O",
        "std_free_energy": -0.5072803497314453,
        "relative_population": 0.9891425064119211
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H]([NH3+])CCC(=O)O",
        "std_free_energy": -5.8204545974731445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@@H](N)CCC(=O)[O-]",
        "std_free_energy": -9.281926155090332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]