[
  {
    "molid": "mol29324",
    "smiles": "NC(C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -12.088269233703613,
        "relative_population": 0.9999766809777116
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C(=O)O)c1ccccc1",
        "std_free_energy": -1.7704359292984009,
        "relative_population": 0.9998157553142609
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -6.785360813140869,
        "relative_population": 0.9999995398741803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]