[
  {
    "molid": "mol27227",
    "smiles": "O=C(NCO)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1ccccc1Cl",
        "std_free_energy": 4.948960781097412,
        "relative_population": 0.8970012145100281
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(NC[O-])c1ccccc1Cl",
        "std_free_energy": 7.113300800323486,
        "relative_population": 0.10299878548997195
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1ccccc1Cl",
        "std_free_energy": 8.708255767822266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.1400003433228,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]