[
  {
    "molid": "mol24408",
    "smiles": "O=S(=O)(O)CC(O)CNC1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1",
        "std_free_energy": -11.408130645751953,
        "relative_population": 0.9999691447421307
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1",
        "std_free_energy": -6.090539455413818,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.64999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]