[
  {
    "molid": "mol7206",
    "smiles": "CCCCc1nc(O)cc(SC)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCc1nc(O)cc(SC)n1",
        "std_free_energy": -6.660050392150879,
        "relative_population": 0.9999311470201995
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1nc(SC)cc(O)[nH+]1",
        "std_free_energy": 6.294228553771973,
        "relative_population": 0.6440708824105388
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1nc(O)cc(SC)[nH+]1",
        "std_free_energy": 6.887305736541748,
        "relative_population": 0.3559291175894613
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc([O-])cc(SC)n1",
        "std_free_energy": -0.840416669845581,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.479999989271164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]