[
  {
    "molid": "mol36990",
    "smiles": "CN(CCSCCN(C)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](CCSCC[NH+](C)CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.896836280822754,
        "relative_population": 0.9959042779514423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](CCSCC[NH+](C)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -4.3786139488220215,
        "relative_population": 0.9982046860635124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]