[
  {
    "molid": "mol7456",
    "smiles": "CNc1nc(SC)nc(NC)c1NC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(SC)nc(NC)c1NC=O",
        "std_free_energy": -6.938129901885986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(SC)nc([NH2+]C)c1NC=O",
        "std_free_energy": -0.08594825118780136,
        "relative_population": 0.6245983237688679
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(SC)[nH+]c(NC)c1NC=O",
        "std_free_energy": 0.42316392064094543,
        "relative_population": 0.3754016762311321
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]