[
  {
    "molid": "mol38328",
    "smiles": "CSCCCNCc1cc(CNCCCSC)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSCCCNCc1cc(CNCCCSC)[nH]n1",
        "std_free_energy": -1.2639658451080322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCCCNCc1cc(C[NH2+]CCCSC)[nH]n1",
        "std_free_energy": -8.449403762817383,
        "relative_population": 0.4707678876655815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCCCNCc1cc(C[NH2+]CCCSC)n[nH]1",
        "std_free_energy": -8.548962593078613,
        "relative_population": 0.5200494978945186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]