[
  {
    "molid": "mol10258",
    "smiles": "O=C1NC(=O)C(CCCCNO)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)[C@H](CCCCNO)N1",
        "std_free_energy": -4.568087577819824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NC(=O)[C@H](CCCC[NH2+]O)N1",
        "std_free_energy": -2.427227020263672,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)[C@H](CCCCN[O-])N1",
        "std_free_energy": 3.6854782104492188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]