[
  {
    "molid": "mol14209",
    "smiles": "O=C(NCO)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NC[O-])c1ccccc1",
        "std_free_energy": 7.351809024810791,
        "relative_population": 0.0955727517934172
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1ccccc1",
        "std_free_energy": 5.104394912719727,
        "relative_population": 0.9044272482065828
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1ccccc1",
        "std_free_energy": 9.661187171936035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.0500001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]