[
  {
    "molid": "mol8289",
    "smiles": "CSc1nc(C)c2nc(SC)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(C)c2nc(SC)n(C)c2n1",
        "std_free_energy": -6.962584495544434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)c2[nH+]c(SC)n(C)c2n1",
        "std_free_energy": 2.4070751667022705,
        "relative_population": 0.40592036489974614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(C)c2nc(SC)n(C)c2[nH+]1",
        "std_free_energy": 2.767387866973877,
        "relative_population": 0.28311248566648517
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2c(nc(SC)n2C)c(C)[nH+]1",
        "std_free_energy": 2.6735448837280273,
        "relative_population": 0.31096714943376863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]