[
  {
    "molid": "mol24664",
    "smiles": "O=S(=O)(O)CCCN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1",
        "std_free_energy": -9.360064506530762,
        "relative_population": 0.3547215057334962
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCC[NH+]1CCN(CCO)CC1",
        "std_free_energy": -9.957503318786621,
        "relative_population": 0.644691432412426
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCCN1CCN(CCO)CC1",
        "std_free_energy": -7.420882701873779,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]