[
  {
    "molid": "mol27226",
    "smiles": "COc1ccc(C(=O)NCO)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C(=O)NC[O-])cc1",
        "std_free_energy": 8.028965950012207,
        "relative_population": 0.13553611201071028
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(C(=O)[N-]CO)cc1",
        "std_free_energy": 6.1760945320129395,
        "relative_population": 0.8644638879892896
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc(C(=O)[N-]C[O-])cc1",
        "std_free_energy": 9.691672325134277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]