[
  {
    "molid": "mol4645",
    "smiles": "CSc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2ccccc2n1",
        "std_free_energy": -7.426058769226074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncc2ccccc2[nH+]1",
        "std_free_energy": 3.3930044174194336,
        "relative_population": 0.6267993126714204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2ccccc2c[nH+]1",
        "std_free_energy": 3.9115145206451416,
        "relative_population": 0.37320068732857953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]