[
  {
    "molid": "mol34774",
    "smiles": "CC(CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2[N-]C(=O)C1",
        "std_free_energy": -1.088090419769287,
        "relative_population": 0.9997430734314298
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1",
        "std_free_energy": -4.508162498474121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]