[
  {
    "molid": "mol27228",
    "smiles": "O=C(NCO)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NC[O-])c1ccc(Cl)cc1",
        "std_free_energy": 7.656214714050293,
        "relative_population": 0.11465113188503585
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1ccc(Cl)cc1",
        "std_free_energy": 5.61212682723999,
        "relative_population": 0.885348868114964
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1ccc(Cl)cc1",
        "std_free_energy": 9.541773796081543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.039999961853,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]