[
  {
    "molid": "mol34775",
    "smiles": "CC(CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]C(=O)C1",
        "std_free_energy": -1.2056914567947388,
        "relative_population": 0.9996747375940869
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1",
        "std_free_energy": -2.8215718269348145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.06999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]