[
  {
    "molid": "mol5335",
    "smiles": "NOCC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NOCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.748712539672852,
        "relative_population": 0.9993074530955823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]OCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -4.573010444641113,
        "relative_population": 0.9102387157613508
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NOCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.204314708709717,
        "relative_population": 0.08520082817831476
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]OCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": 4.694617748260498,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NOCC[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.096807479858398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]