[
  {
    "molid": "mol29325",
    "smiles": "O=C(O)CCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+]1CCCCC1",
        "std_free_energy": -12.398516654968262,
        "relative_population": 0.9999932374157277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CC[NH+]1CCCCC1",
        "std_free_energy": -5.294088363647461,
        "relative_population": 0.9995446712910045
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCN1CCCCC1",
        "std_free_energy": -3.551487445831299,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]