[
  {
    "molid": "mol36985",
    "smiles": "O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1",
        "std_free_energy": -6.258228302001953,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1",
        "std_free_energy": -1.5133721828460693,
        "relative_population": 0.9853495296328227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]