[
  {
    "molid": "mol9431",
    "smiles": "O=C(O)C1CC(O)CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1",
        "std_free_energy": -12.752412796020508,
        "relative_population": 0.9999882334520339
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1",
        "std_free_energy": -1.4060523509979248,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)CN1",
        "std_free_energy": -5.517112731933594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6400003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.72999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.91999995708466,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]