[
  {
    "molid": "mol7738",
    "smiles": "CSc1cccc2c(C)cc(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cccc2c(C)cc(C)nc12",
        "std_free_energy": -4.496159553527832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cccc2c(C)cc(C)[nH+]c12",
        "std_free_energy": -1.9372076988220215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]