[
  {
    "molid": "mol7982",
    "smiles": "CSc1nc2cnccc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cnccc2n1C",
        "std_free_energy": -5.924870491027832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]ccc2n1C",
        "std_free_energy": -2.956559419631958,
        "relative_population": 0.5619156380605927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]c2cnccc2n1C",
        "std_free_energy": -2.7076191902160645,
        "relative_population": 0.43808436193940725
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]