[
  {
    "molid": "mol7758",
    "smiles": "Cc1cc(S)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(S)c2ncccc2c1",
        "std_free_energy": -6.23837947845459,
        "relative_population": 0.8032509751886704
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([S-])c2[nH+]cccc2c1",
        "std_free_energy": -4.83164119720459,
        "relative_population": 0.1967490248113296
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(S)c2[nH+]cccc2c1",
        "std_free_energy": 2.6040353775024414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([S-])c2ncccc2c1",
        "std_free_energy": -2.615793228149414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]