[
  {
    "molid": "mol29298",
    "smiles": "NC1(C(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C1(C(=O)[O-])CC1",
        "std_free_energy": -11.139872550964355,
        "relative_population": 0.9999269691756847
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C1(C(=O)O)CC1",
        "std_free_energy": -1.7827428579330444,
        "relative_population": 0.9992624933428894
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1(C(=O)[O-])CC1",
        "std_free_energy": -5.661193370819092,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]