[
  {
    "molid": "mol28186",
    "smiles": "Nc1ccc(S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S)cc1",
        "std_free_energy": -4.858525276184082,
        "relative_population": 0.9980136560391089
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([S-])cc1",
        "std_free_energy": -3.7946572303771973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]