[
  {
    "molid": "mol9455",
    "smiles": "CC(CCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.75920581817627,
        "relative_population": 0.9999893037662574
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CC[NH3+])C(=O)O",
        "std_free_energy": -5.8669939041137695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](CCN)C(=O)[O-]",
        "std_free_energy": -2.29949951171875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]