[
  {
    "molid": "mol7739",
    "smiles": "CSc1cc(C)cc2c(C)ccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(C)cc2c(C)ccnc12",
        "std_free_energy": -4.860561370849609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc(C)cc2c(C)cc[nH+]c12",
        "std_free_energy": -1.6128137111663818,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]