[
  {
    "molid": "mol7482",
    "smiles": "Cc1cc(S)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(S)nc(C)n1",
        "std_free_energy": -5.964620590209961,
        "relative_population": 0.7951227197822761
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([S-])nc(C)[nH+]1",
        "std_free_energy": -4.608535289764404,
        "relative_population": 0.2048772802177239
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(S)nc(C)[nH+]1",
        "std_free_energy": 4.217583179473877,
        "relative_population": 0.7084451657454142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(S)[nH+]c(C)n1",
        "std_free_energy": 5.1054277420043945,
        "relative_population": 0.2915548342545859
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([S-])nc(C)n1",
        "std_free_energy": -3.31095552444458,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.18000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]