[
  {
    "molid": "mol25814",
    "smiles": "CNc1nc(NC(C)C)nc(SC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": -6.909668922424316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(NC(C)C)[nH+]c(SC)n1",
        "std_free_energy": 0.7486801743507385,
        "relative_population": 0.16746983832715245
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": 0.5071429014205933,
        "relative_population": 0.21322342045359224
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(SC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.8876048922538757,
        "relative_population": 0.14574791902962286
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C(C)C)nc(SC)n1",
        "std_free_energy": 0.1274113655090332,
        "relative_population": 0.31170962776074335
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(NC(C)C)nc(SC)[nH+]1",
        "std_free_energy": 0.7828184366226196,
        "relative_population": 0.16184919442888906
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]