[
  {
    "molid": "mol9461",
    "smiles": "CC(C(=O)NO)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)NO)N(C)C",
        "std_free_energy": -4.85769510269165,
        "relative_population": 0.7901367055724094
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)N[O-])[NH+](C)C",
        "std_free_energy": -3.5319454669952393,
        "relative_population": 0.2098632944275907
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](C(=O)NO)[NH+](C)C",
        "std_free_energy": -8.020133972167969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]