[
  {
    "molid": "mol7207",
    "smiles": "CCCCc1c(O)ncnc1SC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1c(O)ncnc1SC",
        "std_free_energy": -6.8637166023254395,
        "relative_population": 0.9999990499930056
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1c(O)nc[nH+]c1SC",
        "std_free_energy": 5.44538688659668,
        "relative_population": 0.6606741325136917
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1c(SC)nc[nH+]c1O",
        "std_free_energy": 6.111686706542969,
        "relative_population": 0.33932586748630833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1c([O-])ncnc1SC",
        "std_free_energy": -2.529649257659912,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.400000005960465,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]