[
  {
    "molid": "mol5407",
    "smiles": "NC(=O)[C@@H](N)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H]([NH3+])CC(=O)[O-]",
        "std_free_energy": -11.557687759399414,
        "relative_population": 0.9999495519307734
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H]([NH3+])CC(=O)O",
        "std_free_energy": -3.44911789894104,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@@H](N)CC(=O)[O-]",
        "std_free_energy": -8.209007263183594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]