[
  {
    "molid": "mol7388",
    "smiles": "Sc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1cc(S)ncn1",
        "std_free_energy": -4.640377044677734,
        "relative_population": 0.9992905791169707
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cc(S)[nH+]cn1",
        "std_free_energy": 9.197534561157227,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Sc1cc(S)[nH+]c[nH+]1",
        "std_free_energy": 20.803861618041992,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cc(S)ncn1",
        "std_free_energy": -5.182147979736328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -7.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.29999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]