[
  {
    "molid": "mol8366",
    "smiles": "CSc1ncc2nn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2nn[nH]c2n1",
        "std_free_energy": -4.6383056640625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncc2nn[n-]c2n1",
        "std_free_energy": -7.097580432891846,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]