[
  {
    "molid": "mol11388",
    "smiles": "NCC(CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -11.059901237487793,
        "relative_population": 0.9999561130472044
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H](CC(=O)O)c1ccccc1",
        "std_free_energy": -5.278473377227783,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@@H](CC(=O)[O-])c1ccccc1",
        "std_free_energy": -3.9698939323425293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]