[
  {
    "molid": "mol5251",
    "smiles": "CO[C@@H](C)[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO[C@@H](C)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.336743354797363,
        "relative_population": 0.9999227497623215
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H](C)[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.763850450515747,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[C@@H](C)[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.529073238372803,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.91999995708466,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]