[
  {
    "molid": "mol34536",
    "smiles": "c1ccc2sc(SCCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2sc(SCCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.202553749084473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2sc(SCCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -4.210127830505371,
        "relative_population": 0.09190535313449785
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2sc(SCCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.5007171630859375,
        "relative_population": 0.9080946468655022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]