[
  {
    "molid": "mol27260",
    "smiles": "O=C(NCO)c1ccc(Cl)c(Cl)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1ccc(Cl)c(Cl)c1",
        "std_free_energy": 5.549239635467529,
        "relative_population": 0.8726932349010489
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(NC[O-])c1ccc(Cl)c(Cl)c1",
        "std_free_energy": 7.474224090576172,
        "relative_population": 0.1273067650989511
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1ccc(Cl)c(Cl)c1",
        "std_free_energy": 9.224039077758789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]