[
  {
    "molid": "mol7754",
    "smiles": "Cc1cc(C)c2cccc(S)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2cccc([S-])c2[nH+]1",
        "std_free_energy": -5.737213611602783,
        "relative_population": 0.4421309391836832
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C)c2cccc(S)c2n1",
        "std_free_energy": -5.96973180770874,
        "relative_population": 0.5578690608163167
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2cccc(S)c2[nH+]1",
        "std_free_energy": 1.7561681270599365,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)c2cccc([S-])c2n1",
        "std_free_energy": -0.9465453624725342,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]