[
  {
    "molid": "mol23901",
    "smiles": "COc1ccc(NC(=O)CC(C)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)CC(C)=O)cc1",
        "std_free_energy": -6.899192810058594,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc([N-]C(=O)CC(C)=O)cc1",
        "std_free_energy": 3.8456168174743652,
        "relative_population": 0.07436759723462896
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc(NC(=O)[CH-]C(C)=O)cc1",
        "std_free_energy": 1.3392951488494873,
        "relative_population": 0.911728268577721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]