[
  {
    "molid": "mol3426",
    "smiles": "CC(N)C(O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.5802955627441406,
        "relative_population": 0.5514767820127393
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.3736562728881836,
        "relative_population": 0.4485232179872608
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.447884559631348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6899996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]