[
  {
    "molid": "mol30691",
    "smiles": "O=C(CN1CCCCC1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C[NH+]1CCCCC1)c1ccc([O-])cc1",
        "std_free_energy": -3.775090217590332,
        "relative_population": 0.4554141864421013
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(CN1CCCCC1)c1ccc(O)cc1",
        "std_free_energy": -3.9539084434509277,
        "relative_population": 0.5445858135578987
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C[NH+]1CCCCC1)c1ccc(O)cc1",
        "std_free_energy": -7.612990379333496,
        "relative_population": 0.9994944727499437
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(CN1CCCCC1)c1ccc([O-])cc1",
        "std_free_energy": 2.061765670776367,
        "relative_population": 0.9814618355425577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]