[
  {
    "molid": "mol27210",
    "smiles": "Cc1cccc(C(=O)NCO)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(C(=O)NC[O-])c1",
        "std_free_energy": 7.438786506652832,
        "relative_population": 0.09104478234498307
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cccc(C(=O)[N-]CO)c1",
        "std_free_energy": 5.137842178344727,
        "relative_population": 0.9089552176550169
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cccc(C(=O)[N-]C[O-])c1",
        "std_free_energy": 9.468338012695312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]