[
  {
    "molid": "mol7755",
    "smiles": "Cc1cc(S)c2nccc(C)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(S)c2nccc(C)c2c1",
        "std_free_energy": -5.73989725112915,
        "relative_population": 0.6076329299815737
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([S-])c2[nH+]ccc(C)c2c1",
        "std_free_energy": -5.302524089813232,
        "relative_population": 0.39236707001842636
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(S)c2[nH+]ccc(C)c2c1",
        "std_free_energy": 1.6602349281311035,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([S-])c2nccc(C)c2c1",
        "std_free_energy": -2.162631034851074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]