[
  {
    "molid": "mol24261",
    "smiles": "NC(CO)c1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](CO)c1cccc(O)c1",
        "std_free_energy": -3.7208633422851562,
        "relative_population": 0.7089965558041416
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)c1cccc([O-])c1",
        "std_free_energy": -2.830347776412964,
        "relative_population": 0.2910034441958585
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CO)c1cccc([O-])c1",
        "std_free_energy": 3.4655168056488037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]