[
  {
    "molid": "mol25278",
    "smiles": "N=C1CSC=C1N",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=CSCC1=[NH2+]",
        "std_free_energy": -6.351662635803223,
        "relative_population": 0.993083859384518
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C1CSC=C1[NH3+]",
        "std_free_energy": 9.445130348205566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]