[
  {
    "molid": "mol38329",
    "smiles": "CSCCNCc1cc(CNCCSC)[nH]n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCCNCc1cc(C[NH2+]CCSC)n[nH]1",
        "std_free_energy": -8.581384658813477,
        "relative_population": 0.5216990238734519
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCCNCc1cc(C[NH2+]CCSC)[nH]n1",
        "std_free_energy": -8.48176097869873,
        "relative_population": 0.4722304740376817
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CSCC[NH2+]Cc1cc(C[NH2+]CCSC)[nH]n1",
        "std_free_energy": -8.456014633178711,
        "relative_population": 0.9998039320376417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.84000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]