[
  {
    "molid": "mol8322",
    "smiles": "CNc1nc(SC)nc2c1ncn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(SC)nc2c1ncn2C",
        "std_free_energy": -7.394712924957275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(SC)nc2c1[nH+]cn2C",
        "std_free_energy": 1.4307305812835693,
        "relative_population": 0.29342613967391384
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(SC)[nH+]c2c1ncn2C",
        "std_free_energy": 1.5543620586395264,
        "relative_population": 0.25930227773135694
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(SC)nc2c1ncn2C",
        "std_free_energy": 1.6559913158416748,
        "relative_population": 0.2342444479519943
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(SC)nc2c1ncn2C",
        "std_free_energy": 1.7509369850158691,
        "relative_population": 0.21302713464273496
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]