[
  {
    "molid": "mol7756",
    "smiles": "Cc1ccc2cccc(S)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2cccc(S)c2n1",
        "std_free_energy": -6.226879596710205,
        "relative_population": 0.6699852703272317
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2cccc([S-])c2[nH+]1",
        "std_free_energy": -5.518761157989502,
        "relative_population": 0.3300147296727683
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2cccc(S)c2[nH+]1",
        "std_free_energy": 2.421160936355591,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2cccc([S-])c2n1",
        "std_free_energy": -1.4053666591644287,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]